REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hqp_1_B DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHKVKGYAN QTRILLVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 Q N 0.591 120.380 119.800 -0.019 0.000 2.096 2 Q HA 0.036 4.377 4.340 0.001 0.000 0.204 2 Q C 1.738 177.752 176.000 0.023 0.000 0.982 2 Q CA 2.321 58.120 55.803 -0.007 0.000 0.850 2 Q CB -0.610 28.093 28.738 -0.058 0.000 0.901 2 Q HN 0.709 nan 8.270 nan 0.000 0.422 3 L N -0.602 120.621 121.223 -0.001 0.000 2.017 3 L HA -0.145 4.195 4.340 0.001 0.000 0.208 3 L C 2.142 179.016 176.870 0.007 0.000 1.073 3 L CA 1.381 56.217 54.840 -0.007 0.000 0.745 3 L CB -0.552 41.499 42.059 -0.014 0.000 0.894 3 L HN 0.374 nan 8.230 nan 0.000 0.432 4 A N -1.141 121.693 122.820 0.024 0.000 1.933 4 A HA -0.328 3.992 4.320 0.001 0.000 0.218 4 A C 2.025 179.642 177.584 0.055 0.000 1.175 4 A CA 1.953 54.009 52.037 0.032 0.000 0.628 4 A CB -0.904 18.117 19.000 0.036 0.000 0.814 4 A HN 0.664 nan 8.150 nan 0.000 0.444 5 H N 0.585 119.642 119.070 -0.021 0.000 2.353 5 H HA -0.085 4.471 4.556 0.001 0.000 0.300 5 H C 1.883 177.195 175.328 -0.027 0.000 1.090 5 H CA 1.957 57.994 56.048 -0.017 0.000 1.327 5 H CB -0.135 29.616 29.762 -0.019 0.000 1.383 5 H HN 0.409 nan 8.280 nan 0.000 0.508 6 N N 0.353 119.004 118.700 -0.081 0.000 2.205 6 N HA -0.125 4.615 4.740 0.001 0.000 0.186 6 N C 1.779 177.212 175.510 -0.128 0.000 1.015 6 N CA 1.208 54.175 53.050 -0.137 0.000 0.862 6 N CB -0.294 38.146 38.487 -0.079 0.000 0.986 6 N HN 0.433 nan 8.380 nan 0.000 0.429 7 L N 0.460 121.633 121.223 -0.084 0.000 2.551 7 L HA -0.021 4.320 4.340 0.001 0.000 0.228 7 L C 1.962 178.790 176.870 -0.070 0.000 1.153 7 L CA 1.011 55.814 54.840 -0.061 0.000 0.851 7 L CB -0.642 41.399 42.059 -0.031 0.000 0.959 7 L HN 0.289 nan 8.230 nan 0.000 0.451 8 T N -3.209 111.274 114.554 -0.118 0.000 3.051 8 T HA 0.169 4.519 4.350 0.001 0.000 0.255 8 T C 0.825 175.452 174.700 -0.123 0.000 1.085 8 T CA -0.208 61.827 62.100 -0.107 0.000 1.109 8 T CB -0.170 68.638 68.868 -0.102 0.000 0.921 8 T HN 0.050 nan 8.240 nan 0.000 0.488 9 L N 2.125 123.242 121.223 -0.177 0.000 2.461 9 L HA 0.457 4.797 4.340 0.001 0.000 0.272 9 L C 0.494 177.310 176.870 -0.091 0.000 1.197 9 L CA -0.401 54.354 54.840 -0.142 0.000 0.836 9 L CB 0.807 42.769 42.059 -0.162 0.000 1.105 9 L HN 0.161 nan 8.230 nan 0.000 0.477 10 S N 1.223 116.877 115.700 -0.076 0.000 2.542 10 S HA 0.456 4.926 4.470 0.001 0.000 0.293 10 S C 0.655 175.140 174.600 -0.190 0.000 1.089 10 S CA -0.875 57.266 58.200 -0.099 0.000 0.961 10 S CB 1.461 64.664 63.200 0.005 0.000 1.062 10 S HN 0.540 nan 8.310 nan 0.000 0.483 11 I N 0.612 120.924 120.570 -0.429 0.000 3.111 11 I HA 0.198 4.368 4.170 0.001 0.000 0.272 11 I C 0.350 176.151 176.117 -0.526 0.000 1.268 11 I CA 1.036 62.023 61.300 -0.522 0.000 1.467 11 I CB -0.323 37.303 38.000 -0.624 0.000 1.087 11 I HN 0.453 nan 8.210 nan 0.000 0.467 12 F N 0.640 120.594 119.950 0.007 0.000 2.695 12 F HA 0.300 4.827 4.527 -0.000 0.000 0.303 12 F C 0.372 176.176 175.800 0.007 0.000 1.091 12 F CA -0.917 57.087 58.000 0.006 0.000 1.300 12 F CB -0.681 38.321 39.000 0.004 0.000 1.071 12 F HN -0.074 nan 8.300 nan 0.000 0.578 13 D N 4.686 125.145 120.400 0.098 0.000 2.389 13 D HA 0.049 4.689 4.640 0.001 0.000 0.263 13 D C -1.910 174.425 176.300 0.057 0.000 1.255 13 D CA -0.903 53.139 54.000 0.070 0.000 0.914 13 D CB 0.296 41.115 40.800 0.033 0.000 1.116 13 D HN 0.080 nan 8.370 nan 0.000 0.502 14 P HA -0.058 nan 4.420 nan 0.000 0.266 14 P C 0.224 177.541 177.300 0.028 0.000 1.193 14 P CA -0.347 62.781 63.100 0.047 0.000 0.770 14 P CB 0.483 32.211 31.700 0.046 0.000 0.836 15 V N -0.349 119.574 119.914 0.014 0.000 3.385 15 V HA 0.564 4.685 4.120 0.001 0.000 0.301 15 V C 0.525 176.608 176.094 -0.018 0.000 1.082 15 V CA -0.761 61.533 62.300 -0.010 0.000 1.085 15 V CB -0.418 31.391 31.823 -0.022 0.000 1.152 15 V HN 0.744 nan 8.190 nan 0.000 0.465 16 A N 1.423 124.199 122.820 -0.072 0.000 2.366 16 A HA 0.294 4.615 4.320 0.001 0.000 0.249 16 A C 1.028 178.593 177.584 -0.032 0.000 1.084 16 A CA 0.057 52.034 52.037 -0.101 0.000 0.794 16 A CB -0.528 18.260 19.000 -0.352 0.000 1.034 16 A HN 1.177 nan 8.150 nan 0.000 0.491 17 N N -0.855 117.900 118.700 0.092 0.000 2.515 17 N HA 0.161 4.901 4.740 0.001 0.000 0.191 17 N C -0.440 175.269 175.510 0.332 0.000 1.182 17 N CA 0.375 53.545 53.050 0.201 0.000 0.879 17 N CB -0.247 38.390 38.487 0.250 0.000 0.984 17 N HN 0.711 nan 8.380 nan 0.000 0.453 18 Y N -2.639 117.702 120.300 0.068 0.000 2.552 18 Y HA 0.463 5.013 4.550 0.001 0.000 0.337 18 Y C -1.266 174.652 175.900 0.030 0.000 1.094 18 Y CA -1.616 56.522 58.100 0.064 0.000 1.028 18 Y CB 1.101 39.544 38.460 -0.027 0.000 1.321 18 Y HN -0.229 nan 8.280 nan 0.000 0.456 19 R N 2.327 122.865 120.500 0.063 0.000 2.255 19 R HA 0.720 5.060 4.340 0.001 0.000 0.326 19 R C 0.102 176.452 176.300 0.084 0.000 0.986 19 R CA 0.288 56.379 56.100 -0.016 0.000 0.847 19 R CB 1.535 31.846 30.300 0.019 0.000 1.111 19 R HN 1.071 nan 8.270 nan 0.000 0.452 20 A N 4.334 127.169 122.820 0.025 0.000 1.878 20 A HA 0.184 4.504 4.320 0.001 0.000 0.213 20 A C 0.897 178.513 177.584 0.053 0.000 1.192 20 A CA 0.868 52.967 52.037 0.105 0.000 0.619 20 A CB -0.308 18.749 19.000 0.094 0.000 0.837 20 A HN 0.765 nan 8.150 nan 0.000 0.446 21 A N 0.293 123.120 122.820 0.012 0.000 2.492 21 A HA 0.467 4.787 4.320 0.001 0.000 0.236 21 A C 0.283 177.881 177.584 0.023 0.000 1.078 21 A CA 0.023 52.063 52.037 0.005 0.000 0.773 21 A CB 0.113 19.101 19.000 -0.020 0.000 1.023 21 A HN 0.415 nan 8.150 nan 0.000 0.504 22 R N 0.332 120.847 120.500 0.024 0.000 2.670 22 R HA 0.582 4.922 4.340 0.001 0.000 0.289 22 R C -1.222 175.101 176.300 0.037 0.000 0.965 22 R CA -0.471 55.652 56.100 0.039 0.000 0.899 22 R CB 1.452 31.780 30.300 0.046 0.000 1.173 22 R HN 0.681 nan 8.270 nan 0.000 0.456 23 I N 3.760 124.358 120.570 0.047 0.000 2.378 23 I HA 0.415 4.585 4.170 0.001 0.000 0.291 23 I C 0.113 176.270 176.117 0.068 0.000 0.992 23 I CA -0.604 60.725 61.300 0.049 0.000 1.154 23 I CB 1.480 39.508 38.000 0.046 0.000 1.315 23 I HN 0.310 nan 8.210 nan 0.000 0.448 24 I N 5.427 126.044 120.570 0.077 0.000 2.377 24 I HA 0.388 4.558 4.170 0.001 0.000 0.293 24 I C -0.705 175.473 176.117 0.101 0.000 0.987 24 I CA -0.416 60.953 61.300 0.115 0.000 1.185 24 I CB 1.510 39.611 38.000 0.170 0.000 1.341 24 I HN 0.521 nan 8.210 nan 0.000 0.455 25 C N 3.269 122.632 119.300 0.104 0.000 2.408 25 C HA 0.526 4.987 4.460 0.001 0.000 0.321 25 C C 0.634 175.691 174.990 0.112 0.000 1.245 25 C CA -0.724 58.349 59.018 0.092 0.000 1.523 25 C CB 1.156 28.940 27.740 0.074 0.000 2.178 25 C HN 0.791 nan 8.230 nan 0.000 0.488 26 T N 2.628 117.251 114.554 0.114 0.000 2.856 26 T HA 0.575 4.926 4.350 0.001 0.000 0.292 26 T C -0.306 174.469 174.700 0.125 0.000 0.980 26 T CA -0.318 61.864 62.100 0.137 0.000 1.091 26 T CB 0.130 69.088 68.868 0.150 0.000 0.936 26 T HN 0.431 nan 8.240 nan 0.000 0.503 27 I N 4.166 124.828 120.570 0.153 0.000 2.315 27 I HA 0.629 4.799 4.170 0.001 0.000 0.291 27 I C 0.950 177.186 176.117 0.199 0.000 1.006 27 I CA -0.327 61.061 61.300 0.147 0.000 1.265 27 I CB 0.442 38.521 38.000 0.133 0.000 1.387 27 I HN 1.018 nan 8.210 nan 0.000 0.475 28 G N 6.594 115.490 108.800 0.160 0.000 2.911 28 G HA2 0.500 4.460 3.960 0.001 0.000 0.299 28 G HA3 0.500 4.460 3.960 0.001 0.000 0.299 28 G C -2.481 172.522 174.900 0.171 0.000 1.283 28 G CA -0.576 44.642 45.100 0.196 0.000 0.805 28 G HN 0.265 nan 8.290 nan 0.000 0.548 29 P HA -0.087 nan 4.420 nan 0.000 0.217 29 P C 1.854 179.189 177.300 0.059 0.000 1.148 29 P CA 1.891 65.058 63.100 0.111 0.000 0.834 29 P CB 0.214 31.945 31.700 0.053 0.000 0.783 30 S N -2.060 113.663 115.700 0.039 0.000 2.496 30 S HA -0.021 4.449 4.470 0.001 0.000 0.224 30 S C 1.401 176.012 174.600 0.019 0.000 0.996 30 S CA 1.539 59.748 58.200 0.016 0.000 0.927 30 S CB -0.586 62.614 63.200 -0.001 0.000 0.774 30 S HN 0.362 nan 8.310 nan 0.000 0.524 31 T N -2.022 112.553 114.554 0.036 0.000 3.087 31 T HA 0.274 4.624 4.350 0.001 0.000 0.283 31 T C 1.145 175.859 174.700 0.024 0.000 0.956 31 T CA -0.357 61.762 62.100 0.032 0.000 0.894 31 T CB 0.080 68.973 68.868 0.042 0.000 1.160 31 T HN 0.151 nan 8.240 nan 0.000 0.532 32 Q N 2.375 122.186 119.800 0.017 0.000 2.172 32 Q HA 0.020 4.360 4.340 0.001 0.000 0.200 32 Q C 1.145 177.119 176.000 -0.043 0.000 0.964 32 Q CA 0.817 56.602 55.803 -0.030 0.000 0.855 32 Q CB -0.028 28.650 28.738 -0.099 0.000 0.918 32 Q HN 0.693 nan 8.270 nan 0.000 0.444 33 S N -0.569 115.115 115.700 -0.026 0.000 2.566 33 S HA -0.042 4.428 4.470 0.001 0.000 0.280 33 S C 1.131 175.721 174.600 -0.017 0.000 1.343 33 S CA 0.036 58.221 58.200 -0.025 0.000 1.036 33 S CB 1.396 64.587 63.200 -0.014 0.000 0.866 33 S HN 0.269 nan 8.310 nan 0.000 0.526 34 V N 0.903 120.807 119.914 -0.017 0.000 2.759 34 V HA -0.043 4.077 4.120 0.001 0.000 0.256 34 V C 2.215 178.307 176.094 -0.003 0.000 1.080 34 V CA 2.354 64.648 62.300 -0.010 0.000 1.101 34 V CB -1.009 30.807 31.823 -0.012 0.000 0.698 34 V HN 0.990 nan 8.190 nan 0.000 0.477 35 E N 0.907 121.105 120.200 -0.003 0.000 2.072 35 E HA 0.003 4.354 4.350 0.001 0.000 0.190 35 E C 2.191 178.795 176.600 0.006 0.000 0.982 35 E CA 1.694 58.095 56.400 0.002 0.000 0.803 35 E CB -0.590 29.110 29.700 0.000 0.000 0.755 35 E HN 0.712 nan 8.360 nan 0.000 0.453 36 A N 0.229 123.051 122.820 0.005 0.000 1.902 36 A HA -0.126 4.194 4.320 0.001 0.000 0.217 36 A C 2.231 179.824 177.584 0.016 0.000 1.181 36 A CA 1.287 53.331 52.037 0.010 0.000 0.623 36 A CB -0.680 18.326 19.000 0.009 0.000 0.818 36 A HN 0.305 nan 8.150 nan 0.000 0.443 37 L N -0.593 120.638 121.223 0.013 0.000 2.056 37 L HA -0.178 4.162 4.340 0.001 0.000 0.207 37 L C 2.561 179.442 176.870 0.019 0.000 1.078 37 L CA 1.445 56.296 54.840 0.017 0.000 0.749 37 L CB -0.411 41.655 42.059 0.012 0.000 0.901 37 L HN 0.320 nan 8.230 nan 0.000 0.433 38 K N 0.124 120.533 120.400 0.015 0.000 2.063 38 K HA -0.145 4.176 4.320 0.001 0.000 0.208 38 K C 2.152 178.765 176.600 0.020 0.000 1.048 38 K CA 1.471 57.767 56.287 0.016 0.000 0.928 38 K CB -0.600 31.907 32.500 0.012 0.000 0.713 38 K HN 0.425 nan 8.250 nan 0.000 0.442 39 G N 1.723 110.536 108.800 0.021 0.000 2.446 39 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 39 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 39 G C 1.456 176.375 174.900 0.031 0.000 1.168 39 G CA 0.538 45.653 45.100 0.025 0.000 0.771 39 G HN 0.059 nan 8.290 nan 0.000 0.551 40 L N 0.597 121.839 121.223 0.033 0.000 2.042 40 L HA 0.039 4.379 4.340 0.001 0.000 0.210 40 L C 2.845 179.738 176.870 0.039 0.000 1.076 40 L CA 1.112 55.975 54.840 0.039 0.000 0.749 40 L CB -0.586 41.497 42.059 0.040 0.000 0.893 40 L HN 0.245 nan 8.230 nan 0.000 0.432 41 I N -1.327 119.263 120.570 0.034 0.000 2.252 41 I HA -0.331 3.840 4.170 0.001 0.000 0.245 41 I C 2.407 178.546 176.117 0.036 0.000 1.102 41 I CA 1.089 62.410 61.300 0.035 0.000 1.385 41 I CB -0.252 37.767 38.000 0.030 0.000 1.064 41 I HN 0.350 nan 8.210 nan 0.000 0.414 42 Q N -0.070 119.749 119.800 0.032 0.000 2.167 42 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 42 Q C 2.303 178.321 176.000 0.031 0.000 0.970 42 Q CA 1.455 57.276 55.803 0.030 0.000 0.855 42 Q CB -0.064 28.689 28.738 0.025 0.000 0.911 42 Q HN 0.379 nan 8.270 nan 0.000 0.438 43 S N -1.121 114.599 115.700 0.033 0.000 2.461 43 S HA 0.044 4.514 4.470 0.001 0.000 0.228 43 S C 1.223 175.844 174.600 0.036 0.000 1.005 43 S CA 0.915 59.136 58.200 0.034 0.000 0.942 43 S CB 0.407 63.632 63.200 0.042 0.000 0.776 43 S HN 0.657 nan 8.310 nan 0.000 0.514 44 G N 0.779 109.604 108.800 0.041 0.000 2.321 44 G HA2 -0.154 3.807 3.960 0.001 0.000 0.174 44 G HA3 -0.154 3.807 3.960 0.001 0.000 0.174 44 G C 0.044 174.973 174.900 0.049 0.000 1.008 44 G CA -0.234 44.893 45.100 0.045 0.000 0.739 44 G HN 0.383 nan 8.290 nan 0.000 0.502 45 M N 1.608 121.237 119.600 0.049 0.000 2.238 45 M HA 0.498 4.978 4.480 0.001 0.000 0.350 45 M C 0.996 177.328 176.300 0.053 0.000 1.321 45 M CA 0.844 56.176 55.300 0.053 0.000 1.097 45 M CB 0.882 33.513 32.600 0.052 0.000 1.713 45 M HN -0.018 nan 8.290 nan 0.000 0.455 46 S N 3.289 119.023 115.700 0.057 0.000 2.514 46 S HA 0.234 4.705 4.470 0.001 0.000 0.223 46 S C -0.204 174.428 174.600 0.053 0.000 1.046 46 S CA -0.288 57.945 58.200 0.055 0.000 0.914 46 S CB 0.606 63.843 63.200 0.060 0.000 0.807 46 S HN 0.651 nan 8.310 nan 0.000 0.497 47 V N 1.484 121.438 119.914 0.066 0.000 2.709 47 V HA 0.783 4.903 4.120 0.001 0.000 0.308 47 V C -0.692 175.444 176.094 0.070 0.000 1.062 47 V CA -1.181 61.160 62.300 0.068 0.000 0.901 47 V CB 1.511 33.405 31.823 0.118 0.000 1.003 47 V HN 0.228 nan 8.190 nan 0.000 0.425 48 A N 4.259 127.103 122.820 0.041 0.000 2.260 48 A HA 0.769 5.089 4.320 0.001 0.000 0.314 48 A C -0.112 177.493 177.584 0.034 0.000 1.257 48 A CA -0.552 51.516 52.037 0.050 0.000 0.871 48 A CB 0.521 19.546 19.000 0.042 0.000 1.166 48 A HN 0.860 nan 8.150 nan 0.000 0.522 49 R N 3.147 123.699 120.500 0.086 0.000 2.346 49 R HA 0.613 4.953 4.340 0.001 0.000 0.311 49 R C -0.932 175.451 176.300 0.138 0.000 0.983 49 R CA -0.346 55.803 56.100 0.083 0.000 0.880 49 R CB 0.729 31.163 30.300 0.224 0.000 1.100 49 R HN 0.779 nan 8.270 nan 0.000 0.453 50 M N 3.834 123.509 119.600 0.124 0.000 2.101 50 M HA 0.222 4.702 4.480 0.001 0.000 0.340 50 M C -0.370 176.056 176.300 0.210 0.000 1.057 50 M CA -0.775 54.651 55.300 0.211 0.000 0.984 50 M CB 1.544 34.293 32.600 0.249 0.000 1.560 50 M HN 0.398 nan 8.290 nan 0.000 0.435 51 N N 2.623 121.483 118.700 0.267 0.000 2.415 51 N HA 0.173 4.913 4.740 0.001 0.000 0.246 51 N C -0.449 175.213 175.510 0.254 0.000 1.078 51 N CA -0.091 53.133 53.050 0.290 0.000 0.942 51 N CB 0.371 39.067 38.487 0.348 0.000 1.140 51 N HN 0.489 nan 8.380 nan 0.000 0.501 52 F N 1.246 121.159 119.950 -0.062 0.000 2.804 52 F HA 0.101 4.628 4.527 0.001 0.000 0.303 52 F C 2.045 177.864 175.800 0.033 0.000 1.154 52 F CA 0.130 58.104 58.000 -0.043 0.000 1.401 52 F CB 0.004 38.955 39.000 -0.081 0.000 1.106 52 F HN 0.444 nan 8.300 nan 0.000 0.568 53 S N -1.851 113.908 115.700 0.099 0.000 2.461 53 S HA -0.020 4.450 4.470 0.001 0.000 0.228 53 S C 0.472 174.846 174.600 -0.378 0.000 1.005 53 S CA 0.574 58.683 58.200 -0.151 0.000 0.942 53 S CB -0.232 62.804 63.200 -0.272 0.000 0.776 53 S HN 0.280 nan 8.310 nan 0.000 0.514 54 H N -0.377 118.761 119.070 0.114 0.000 2.622 54 H HA 0.558 5.114 4.556 0.001 0.000 0.363 54 H C 0.883 176.176 175.328 -0.058 0.000 1.151 54 H CA 0.112 56.169 56.048 0.015 0.000 1.184 54 H CB 1.354 31.110 29.762 -0.011 0.000 1.643 54 H HN 0.326 nan 8.280 nan 0.000 0.531 55 G N 1.503 110.225 108.800 -0.131 0.000 2.503 55 G HA2 -0.130 3.831 3.960 0.001 0.000 0.235 55 G HA3 -0.130 3.831 3.960 0.001 0.000 0.235 55 G C -0.466 174.326 174.900 -0.181 0.000 1.179 55 G CA 0.125 44.995 45.100 -0.384 0.000 0.944 55 G HN 1.343 nan 8.290 nan 0.000 0.580 56 S N -2.860 112.739 115.700 -0.169 0.000 2.615 56 S HA 0.583 5.054 4.470 0.001 0.000 0.268 56 S C 0.434 175.005 174.600 -0.048 0.000 1.146 56 S CA 0.518 58.678 58.200 -0.067 0.000 0.818 56 S CB 0.808 63.976 63.200 -0.053 0.000 1.111 56 S HN 1.037 nan 8.310 nan 0.000 0.465 57 H N 0.470 119.370 119.070 -0.284 0.000 2.319 57 H HA -0.128 4.428 4.556 0.001 0.000 0.299 57 H C 2.035 177.217 175.328 -0.242 0.000 1.092 57 H CA 2.031 57.755 56.048 -0.540 0.000 1.302 57 H CB 0.045 29.397 29.762 -0.683 0.000 1.373 57 H HN 0.848 nan 8.280 nan 0.000 0.497 58 E N 0.574 120.791 120.200 0.029 0.000 2.058 58 E HA -0.260 4.090 4.350 0.001 0.000 0.194 58 E C 2.073 178.689 176.600 0.028 0.000 0.997 58 E CA 1.314 57.747 56.400 0.054 0.000 0.801 58 E CB -0.256 29.468 29.700 0.039 0.000 0.746 58 E HN 0.443 nan 8.360 nan 0.000 0.450 59 Y N 0.936 121.149 120.300 -0.146 0.000 2.070 59 Y HA -0.302 4.248 4.550 0.001 0.000 0.280 59 Y C 2.322 178.077 175.900 -0.242 0.000 1.148 59 Y CA 2.432 60.389 58.100 -0.238 0.000 1.125 59 Y CB -0.300 37.923 38.460 -0.394 0.000 0.975 59 Y HN 0.251 nan 8.280 nan 0.000 0.492 60 H N -0.775 118.308 119.070 0.023 0.000 2.521 60 H HA -0.119 4.438 4.556 0.001 0.000 0.286 60 H C 2.019 177.419 175.328 0.119 0.000 1.034 60 H CA 1.399 57.455 56.048 0.014 0.000 1.278 60 H CB -0.120 29.564 29.762 -0.130 0.000 1.386 60 H HN 0.424 nan 8.280 nan 0.000 0.567 61 Q N 0.879 120.826 119.800 0.245 0.000 2.079 61 Q HA -0.089 4.252 4.340 0.001 0.000 0.200 61 Q C 2.052 178.093 176.000 0.069 0.000 0.974 61 Q CA 1.917 57.869 55.803 0.249 0.000 0.840 61 Q CB -0.214 28.692 28.738 0.279 0.000 0.898 61 Q HN 0.295 nan 8.270 nan 0.000 0.430 62 T N -0.234 114.294 114.554 -0.044 0.000 2.720 62 T HA -0.153 4.197 4.350 0.001 0.000 0.268 62 T C 1.730 176.365 174.700 -0.109 0.000 1.037 62 T CA 1.781 63.814 62.100 -0.113 0.000 1.144 62 T CB -0.693 68.036 68.868 -0.232 0.000 0.864 62 T HN 0.390 nan 8.240 nan 0.000 0.444 63 T N 2.258 116.735 114.554 -0.129 0.000 2.652 63 T HA -0.036 4.314 4.350 0.001 0.000 0.267 63 T C 1.995 176.706 174.700 0.017 0.000 1.039 63 T CA 1.149 63.221 62.100 -0.046 0.000 1.153 63 T CB -0.530 68.362 68.868 0.040 0.000 0.863 63 T HN 0.315 nan 8.240 nan 0.000 0.428 64 I N 1.569 122.175 120.570 0.060 0.000 2.151 64 I HA -0.257 3.914 4.170 0.001 0.000 0.243 64 I C 2.428 178.549 176.117 0.006 0.000 1.080 64 I CA 1.198 62.523 61.300 0.042 0.000 1.339 64 I CB -0.420 37.612 38.000 0.053 0.000 1.039 64 I HN 0.192 nan 8.210 nan 0.000 0.409 65 N N 0.941 119.642 118.700 0.002 0.000 2.084 65 N HA -0.150 4.591 4.740 0.001 0.000 0.190 65 N C 1.571 177.071 175.510 -0.017 0.000 1.030 65 N CA 1.315 54.358 53.050 -0.011 0.000 0.849 65 N CB -0.681 37.800 38.487 -0.010 0.000 1.012 65 N HN 0.333 nan 8.380 nan 0.000 0.423 66 N N 0.415 119.102 118.700 -0.023 0.000 2.188 66 N HA -0.056 4.684 4.740 0.001 0.000 0.184 66 N C 1.830 177.332 175.510 -0.013 0.000 1.018 66 N CA 0.403 53.438 53.050 -0.024 0.000 0.858 66 N CB -0.575 37.889 38.487 -0.039 0.000 0.989 66 N HN 0.017 nan 8.380 nan 0.000 0.426 67 V N 1.302 121.211 119.914 -0.007 0.000 2.295 67 V HA -0.205 3.916 4.120 0.001 0.000 0.246 67 V C 2.282 178.371 176.094 -0.009 0.000 1.049 67 V CA 1.589 63.888 62.300 -0.002 0.000 1.024 67 V CB -0.346 31.481 31.823 0.006 0.000 0.648 67 V HN 0.269 nan 8.190 nan 0.000 0.447 68 R N -0.598 119.893 120.500 -0.015 0.000 2.096 68 R HA -0.195 4.145 4.340 0.001 0.000 0.235 68 R C 2.425 178.713 176.300 -0.019 0.000 1.127 68 R CA 1.661 57.748 56.100 -0.023 0.000 0.968 68 R CB -0.302 29.981 30.300 -0.030 0.000 0.861 68 R HN 0.600 nan 8.270 nan 0.000 0.440 69 Q N 0.345 120.136 119.800 -0.016 0.000 2.046 69 Q HA -0.141 4.199 4.340 0.001 0.000 0.200 69 Q C 2.077 178.072 176.000 -0.008 0.000 0.975 69 Q CA 1.578 57.373 55.803 -0.013 0.000 0.836 69 Q CB -0.077 28.654 28.738 -0.013 0.000 0.896 69 Q HN 0.354 nan 8.270 nan 0.000 0.428 70 A N 0.995 123.811 122.820 -0.006 0.000 1.865 70 A HA -0.204 4.116 4.320 0.001 0.000 0.217 70 A C 2.309 179.894 177.584 0.002 0.000 1.191 70 A CA 2.072 54.108 52.037 -0.001 0.000 0.623 70 A CB -1.199 17.802 19.000 0.002 0.000 0.826 70 A HN 0.575 nan 8.150 nan 0.000 0.444 71 A N -0.402 122.418 122.820 -0.001 0.000 1.902 71 A HA 0.160 4.480 4.320 0.001 0.000 0.217 71 A C 2.521 180.103 177.584 -0.003 0.000 1.181 71 A CA 2.218 54.255 52.037 -0.001 0.000 0.623 71 A CB -1.046 17.949 19.000 -0.007 0.000 0.818 71 A HN 1.115 nan 8.150 nan 0.000 0.443 72 A N -0.229 122.585 122.820 -0.010 0.000 1.877 72 A HA -0.189 4.132 4.320 0.001 0.000 0.216 72 A C 1.925 179.508 177.584 -0.002 0.000 1.186 72 A CA 1.725 53.756 52.037 -0.010 0.000 0.620 72 A CB -0.590 18.401 19.000 -0.016 0.000 0.822 72 A HN 0.621 nan 8.150 nan 0.000 0.443 73 E N -0.438 119.762 120.200 -0.001 0.000 2.110 73 E HA -0.122 4.228 4.350 0.001 0.000 0.193 73 E C 1.626 178.231 176.600 0.008 0.000 0.988 73 E CA 1.112 57.514 56.400 0.003 0.000 0.804 73 E CB -0.208 29.493 29.700 0.002 0.000 0.745 73 E HN 0.617 nan 8.360 nan 0.000 0.458 74 L N -0.608 120.621 121.223 0.010 0.000 2.558 74 L HA 0.150 4.491 4.340 0.001 0.000 0.225 74 L C 1.091 177.974 176.870 0.022 0.000 1.128 74 L CA 0.189 55.039 54.840 0.017 0.000 0.868 74 L CB 0.105 42.176 42.059 0.019 0.000 1.006 74 L HN 0.228 nan 8.230 nan 0.000 0.454 75 G N 1.343 110.154 108.800 0.018 0.000 2.272 75 G HA2 -0.210 3.750 3.960 0.001 0.000 0.280 75 G HA3 -0.210 3.750 3.960 0.001 0.000 0.280 75 G C -0.010 174.910 174.900 0.033 0.000 1.067 75 G CA 0.376 45.491 45.100 0.025 0.000 0.902 75 G HN 0.283 nan 8.290 nan 0.000 0.500 76 V N -4.070 115.858 119.914 0.024 0.000 3.158 76 V HA 0.841 4.962 4.120 0.001 0.000 0.311 76 V C -0.306 175.790 176.094 0.003 0.000 1.181 76 V CA -1.905 60.412 62.300 0.027 0.000 1.054 76 V CB 2.210 34.057 31.823 0.041 0.000 1.085 76 V HN 0.154 nan 8.190 nan 0.000 0.446 77 N N 1.908 120.609 118.700 0.001 0.000 2.446 77 N HA 0.585 5.326 4.740 0.001 0.000 0.265 77 N C -1.338 174.167 175.510 -0.008 0.000 0.975 77 N CA -0.276 52.761 53.050 -0.023 0.000 0.928 77 N CB 1.843 40.304 38.487 -0.043 0.000 1.160 77 N HN 0.585 nan 8.380 nan 0.000 0.495 78 I N 1.456 122.018 120.570 -0.013 0.000 2.406 78 I HA 0.348 4.518 4.170 0.001 0.000 0.290 78 I C 0.564 176.672 176.117 -0.015 0.000 0.999 78 I CA -1.032 60.267 61.300 -0.002 0.000 1.124 78 I CB 1.151 39.155 38.000 0.006 0.000 1.289 78 I HN 0.351 nan 8.210 nan 0.000 0.441 79 A N 7.561 130.375 122.820 -0.009 0.000 2.407 79 A HA 0.620 4.941 4.320 0.001 0.000 0.248 79 A C -0.107 177.452 177.584 -0.042 0.000 1.082 79 A CA -0.123 51.897 52.037 -0.027 0.000 0.785 79 A CB 0.247 19.238 19.000 -0.014 0.000 1.020 79 A HN 0.650 nan 8.150 nan 0.000 0.489 80 I N 1.579 122.106 120.570 -0.072 0.000 2.362 80 I HA 0.499 4.669 4.170 0.001 0.000 0.289 80 I C 0.461 176.471 176.117 -0.178 0.000 0.994 80 I CA -0.102 61.146 61.300 -0.087 0.000 1.158 80 I CB 1.766 39.731 38.000 -0.058 0.000 1.315 80 I HN 0.682 nan 8.210 nan 0.000 0.451 81 A N 7.285 129.944 122.820 -0.269 0.000 2.330 81 A HA 0.731 5.052 4.320 0.001 0.000 0.327 81 A C -0.985 176.360 177.584 -0.399 0.000 1.155 81 A CA -0.520 51.183 52.037 -0.555 0.000 0.803 81 A CB 1.198 19.459 19.000 -1.231 0.000 1.208 81 A HN 0.755 nan 8.150 nan 0.000 0.477 82 L N 2.687 123.671 121.223 -0.399 0.000 2.276 82 L HA 0.366 4.706 4.340 0.001 0.000 0.286 82 L C -0.750 175.974 176.870 -0.244 0.000 1.024 82 L CA -0.499 54.147 54.840 -0.322 0.000 0.826 82 L CB 0.920 42.709 42.059 -0.450 0.000 1.211 82 L HN 0.737 nan 8.230 nan 0.000 0.422 83 D N 4.051 124.411 120.400 -0.066 0.000 2.317 83 D HA 0.152 4.792 4.640 0.001 0.000 0.234 83 D C -0.140 176.204 176.300 0.074 0.000 1.112 83 D CA -0.176 53.881 54.000 0.095 0.000 0.840 83 D CB 1.363 42.296 40.800 0.221 0.000 1.078 83 D HN 0.596 nan 8.370 nan 0.000 0.486 84 T N 1.108 115.690 114.554 0.047 0.000 2.828 84 T HA 0.208 4.558 4.350 0.001 0.000 0.290 84 T C 1.410 176.187 174.700 0.129 0.000 1.019 84 T CA -0.442 61.689 62.100 0.051 0.000 1.031 84 T CB 1.831 70.719 68.868 0.033 0.000 1.001 84 T HN 0.299 nan 8.240 nan 0.000 0.531 85 K N 0.992 121.477 120.400 0.142 0.000 1.984 85 K HA 0.230 4.550 4.320 0.001 0.000 0.209 85 K C 1.428 178.145 176.600 0.196 0.000 1.046 85 K CA 1.081 57.460 56.287 0.153 0.000 0.934 85 K CB -1.039 31.537 32.500 0.127 0.000 0.717 85 K HN 1.044 nan 8.250 nan 0.000 0.438 86 G N 0.707 109.605 108.800 0.163 0.000 2.750 86 G HA2 -0.196 3.765 3.960 0.001 0.000 0.228 86 G HA3 -0.196 3.765 3.960 0.001 0.000 0.228 86 G C -2.658 172.312 174.900 0.117 0.000 1.367 86 G CA -0.641 44.569 45.100 0.185 0.000 0.871 86 G HN 0.070 nan 8.290 nan 0.000 0.560 87 P HA 0.285 nan 4.420 nan 0.000 0.249 87 P C -0.138 176.957 177.300 -0.342 0.000 1.737 87 P CA 0.709 63.752 63.100 -0.096 0.000 1.128 87 P CB -0.277 31.366 31.700 -0.094 0.000 1.942 88 E N 1.624 121.705 120.200 -0.199 0.000 2.336 88 E HA 0.656 5.006 4.350 0.001 0.000 0.267 88 E C -1.108 175.423 176.600 -0.116 0.000 0.906 88 E CA -1.148 55.099 56.400 -0.255 0.000 0.781 88 E CB 1.548 31.263 29.700 0.025 0.000 1.261 88 E HN 0.022 nan 8.360 nan 0.000 0.436 89 I N 1.284 121.788 120.570 -0.110 0.000 2.433 89 I HA 0.486 4.657 4.170 0.001 0.000 0.292 89 I C -0.142 175.993 176.117 0.031 0.000 1.001 89 I CA -1.016 60.263 61.300 -0.035 0.000 1.119 89 I CB 1.495 39.439 38.000 -0.093 0.000 1.289 89 I HN 0.347 nan 8.210 nan 0.000 0.438 90 R N 2.635 123.163 120.500 0.047 0.000 2.807 90 R HA 0.550 4.890 4.340 0.001 0.000 0.276 90 R C -0.364 175.979 176.300 0.071 0.000 0.979 90 R CA -0.713 55.432 56.100 0.076 0.000 0.928 90 R CB 2.278 32.620 30.300 0.069 0.000 1.191 90 R HN 0.778 nan 8.270 nan 0.000 0.471 91 T N -1.692 112.937 114.554 0.124 0.000 2.788 91 T HA 0.464 4.814 4.350 0.001 0.000 0.280 91 T C 0.914 175.685 174.700 0.119 0.000 0.984 91 T CA -0.344 61.845 62.100 0.147 0.000 0.972 91 T CB 1.143 70.139 68.868 0.214 0.000 1.039 91 T HN 0.535 nan 8.240 nan 0.000 0.530 92 G N -0.252 108.642 108.800 0.157 0.000 2.489 92 G HA2 0.449 4.410 3.960 0.001 0.000 0.271 92 G HA3 0.449 4.410 3.960 0.001 0.000 0.271 92 G C -0.379 174.370 174.900 -0.252 0.000 1.427 92 G CA -0.793 44.382 45.100 0.125 0.000 1.057 92 G HN 0.855 nan 8.290 nan 0.000 0.532 93 Q N -1.395 118.262 119.800 -0.238 0.000 2.199 93 Q HA 0.518 4.859 4.340 0.001 0.000 0.232 93 Q C -1.358 174.336 176.000 -0.509 0.000 0.969 93 Q CA -0.146 55.492 55.803 -0.276 0.000 0.925 93 Q CB 1.555 30.248 28.738 -0.075 0.000 1.198 93 Q HN 0.376 nan 8.270 nan 0.000 0.494 94 F N -0.518 119.459 119.950 0.044 0.000 2.532 94 F HA 0.304 4.831 4.527 0.001 0.000 0.321 94 F C -0.293 175.525 175.800 0.029 0.000 1.089 94 F CA -1.234 56.789 58.000 0.038 0.000 0.926 94 F CB 1.181 40.173 39.000 -0.013 0.000 1.168 94 F HN 0.144 nan 8.300 nan 0.000 0.459 95 V N 2.832 122.875 119.914 0.215 0.000 2.539 95 V HA 0.231 4.351 4.120 0.001 0.000 0.300 95 V C 1.066 177.229 176.094 0.114 0.000 1.019 95 V CA 1.524 63.903 62.300 0.131 0.000 1.160 95 V CB -0.112 31.780 31.823 0.116 0.000 0.901 95 V HN 1.137 nan 8.190 nan 0.000 0.481 96 G N 3.522 112.367 108.800 0.075 0.000 2.205 96 G HA2 -0.041 3.920 3.960 0.001 0.000 0.261 96 G HA3 -0.041 3.920 3.960 0.001 0.000 0.261 96 G C 1.176 176.106 174.900 0.050 0.000 0.980 96 G CA 0.580 45.710 45.100 0.050 0.000 0.632 96 G HN 2.270 nan 8.290 nan 0.000 0.533 97 G N -0.665 108.189 108.800 0.090 0.000 2.232 97 G HA2 0.185 4.146 3.960 0.001 0.000 0.226 97 G HA3 0.185 4.146 3.960 0.001 0.000 0.226 97 G C -0.033 174.924 174.900 0.095 0.000 0.996 97 G CA 1.064 46.218 45.100 0.089 0.000 0.626 97 G HN 2.181 nan 8.290 nan 0.000 0.509 98 D N -0.543 119.874 120.400 0.028 0.000 2.615 98 D HA 0.792 5.433 4.640 0.001 0.000 0.267 98 D C -0.394 175.725 176.300 -0.302 0.000 1.236 98 D CA -0.013 53.889 54.000 -0.164 0.000 0.839 98 D CB 1.092 41.791 40.800 -0.169 0.000 1.380 98 D HN 1.282 nan 8.370 nan 0.000 0.433 99 A N 0.133 122.576 122.820 -0.627 0.000 2.374 99 A HA 0.593 4.913 4.320 0.001 0.000 0.305 99 A C -1.009 176.344 177.584 -0.384 0.000 1.053 99 A CA -0.809 50.929 52.037 -0.498 0.000 0.726 99 A CB 1.699 20.274 19.000 -0.709 0.000 1.229 99 A HN 0.421 nan 8.150 nan 0.000 0.431 100 V N 4.652 124.433 119.914 -0.221 0.000 2.339 100 V HA 0.222 4.342 4.120 0.001 0.000 0.261 100 V C -0.166 175.853 176.094 -0.126 0.000 1.058 100 V CA -0.214 61.983 62.300 -0.172 0.000 0.897 100 V CB 0.351 32.105 31.823 -0.115 0.000 1.052 100 V HN 0.814 nan 8.190 nan 0.000 0.480 101 M N 4.100 123.619 119.600 -0.136 0.000 2.146 101 M HA 0.457 4.937 4.480 0.001 0.000 0.357 101 M C -0.030 176.247 176.300 -0.038 0.000 1.261 101 M CA 0.078 55.337 55.300 -0.068 0.000 1.106 101 M CB 0.668 33.234 32.600 -0.056 0.000 1.612 101 M HN 0.615 nan 8.290 nan 0.000 0.470 102 E N 2.443 122.629 120.200 -0.023 0.000 2.187 102 E HA 0.275 4.625 4.350 0.001 0.000 0.268 102 E C -0.614 175.977 176.600 -0.016 0.000 0.896 102 E CA -0.726 55.662 56.400 -0.019 0.000 0.766 102 E CB 1.947 31.636 29.700 -0.018 0.000 1.142 102 E HN 0.544 nan 8.360 nan 0.000 0.408 103 R N 2.499 122.989 120.500 -0.017 0.000 2.494 103 R HA -0.046 4.294 4.340 0.001 0.000 0.291 103 R C 0.706 176.994 176.300 -0.020 0.000 0.953 103 R CA 1.815 57.903 56.100 -0.021 0.000 1.098 103 R CB -0.123 30.164 30.300 -0.023 0.000 0.911 103 R HN 0.909 nan 8.270 nan 0.000 0.407 104 G N 2.059 110.845 108.800 -0.024 0.000 2.241 104 G HA2 -0.312 3.649 3.960 0.001 0.000 0.244 104 G HA3 -0.312 3.649 3.960 0.001 0.000 0.244 104 G C 0.123 175.008 174.900 -0.025 0.000 0.998 104 G CA 0.079 45.165 45.100 -0.022 0.000 0.621 104 G HN 0.945 nan 8.290 nan 0.000 0.519 105 A N 0.095 122.901 122.820 -0.023 0.000 2.366 105 A HA 0.682 5.003 4.320 0.001 0.000 0.249 105 A C 0.728 178.282 177.584 -0.049 0.000 1.084 105 A CA 1.327 53.349 52.037 -0.024 0.000 0.794 105 A CB 0.556 19.549 19.000 -0.011 0.000 1.034 105 A HN 1.592 nan 8.150 nan 0.000 0.491 106 T N 0.194 114.706 114.554 -0.070 0.000 2.749 106 T HA 0.498 4.849 4.350 0.001 0.000 0.287 106 T C -0.189 174.382 174.700 -0.215 0.000 0.970 106 T CA -0.116 61.888 62.100 -0.160 0.000 0.980 106 T CB -0.612 68.146 68.868 -0.183 0.000 0.924 106 T HN 1.437 nan 8.240 nan 0.000 0.456 107 C N 4.243 123.375 119.300 -0.279 0.000 2.913 107 C HA 0.865 5.325 4.460 0.001 0.000 0.322 107 C C -1.380 173.310 174.990 -0.500 0.000 1.292 107 C CA -1.215 57.662 59.018 -0.234 0.000 1.649 107 C CB 0.271 28.028 27.740 0.028 0.000 2.139 107 C HN 0.849 nan 8.230 nan 0.000 0.475 108 Y N 1.104 121.342 120.300 -0.103 0.000 2.341 108 Y HA 0.570 5.120 4.550 0.001 0.000 0.338 108 Y C 0.430 176.104 175.900 -0.378 0.000 0.965 108 Y CA -0.734 57.249 58.100 -0.195 0.000 1.108 108 Y CB 1.789 40.148 38.460 -0.170 0.000 1.180 108 Y HN 0.802 nan 8.280 nan 0.000 0.458 109 V N 0.411 120.151 119.914 -0.290 0.000 2.435 109 V HA 0.837 4.957 4.120 0.001 0.000 0.290 109 V C -0.365 175.577 176.094 -0.252 0.000 1.030 109 V CA -0.286 61.728 62.300 -0.476 0.000 0.881 109 V CB 1.480 32.996 31.823 -0.511 0.000 0.983 109 V HN 0.780 nan 8.190 nan 0.000 0.445 110 T N 2.384 116.797 114.554 -0.236 0.000 2.900 110 T HA 0.536 4.886 4.350 0.001 0.000 0.295 110 T C 0.802 175.502 174.700 -0.001 0.000 1.044 110 T CA 0.313 62.344 62.100 -0.115 0.000 0.995 110 T CB 1.863 70.605 68.868 -0.210 0.000 1.072 110 T HN 1.156 nan 8.240 nan 0.000 0.473 111 T N 0.069 114.647 114.554 0.040 0.000 3.107 111 T HA 0.193 4.543 4.350 0.001 0.000 0.249 111 T C 0.415 175.309 174.700 0.322 0.000 1.096 111 T CA -0.269 61.886 62.100 0.090 0.000 1.012 111 T CB -0.120 68.755 68.868 0.013 0.000 0.977 111 T HN 0.494 nan 8.240 nan 0.000 0.527 112 D N 3.185 123.771 120.400 0.310 0.000 2.358 112 D HA 0.172 4.812 4.640 0.001 0.000 0.258 112 D C -1.731 174.750 176.300 0.302 0.000 1.223 112 D CA -2.380 51.805 54.000 0.308 0.000 0.886 112 D CB 1.702 42.707 40.800 0.341 0.000 1.120 112 D HN 0.074 nan 8.370 nan 0.000 0.482 113 P HA 0.037 nan 4.420 nan 0.000 0.237 113 P C 0.759 177.870 177.300 -0.314 0.000 1.178 113 P CA 0.404 63.287 63.100 -0.361 0.000 0.766 113 P CB 0.213 31.810 31.700 -0.171 0.000 0.876 114 A N -1.097 121.638 122.820 -0.143 0.000 2.015 114 A HA -0.100 4.220 4.320 0.001 0.000 0.219 114 A C 1.435 178.782 177.584 -0.396 0.000 1.163 114 A CA 1.113 52.987 52.037 -0.272 0.000 0.646 114 A CB -1.525 17.283 19.000 -0.321 0.000 0.806 114 A HN 0.151 nan 8.150 nan 0.000 0.448 115 F N -0.755 119.110 119.950 -0.142 0.000 2.732 115 F HA 0.319 4.847 4.527 0.001 0.000 0.303 115 F C 2.242 177.969 175.800 -0.121 0.000 1.110 115 F CA 0.171 58.132 58.000 -0.066 0.000 1.355 115 F CB -0.049 38.982 39.000 0.051 0.000 1.081 115 F HN 0.232 nan 8.300 nan 0.000 0.565 116 A N 0.520 123.186 122.820 -0.257 0.000 1.933 116 A HA -0.198 4.123 4.320 0.001 0.000 0.218 116 A C 1.805 179.317 177.584 -0.120 0.000 1.175 116 A CA 2.113 53.948 52.037 -0.336 0.000 0.628 116 A CB -0.510 18.124 19.000 -0.611 0.000 0.814 116 A HN 0.409 nan 8.150 nan 0.000 0.444 117 D N -1.951 118.381 120.400 -0.114 0.000 2.431 117 D HA 0.116 4.756 4.640 0.001 0.000 0.213 117 D C 0.489 176.766 176.300 -0.039 0.000 1.130 117 D CA 0.123 54.078 54.000 -0.075 0.000 0.834 117 D CB -0.029 40.723 40.800 -0.079 0.000 0.985 117 D HN 0.427 nan 8.370 nan 0.000 0.504 118 K N 0.452 120.846 120.400 -0.009 0.000 2.734 118 K HA 0.308 4.628 4.320 0.001 0.000 0.200 118 K C 0.634 177.330 176.600 0.159 0.000 1.120 118 K CA -0.437 55.877 56.287 0.045 0.000 1.067 118 K CB 1.783 34.272 32.500 -0.019 0.000 0.771 118 K HN 0.051 nan 8.250 nan 0.000 0.481 119 G N 1.460 110.345 108.800 0.143 0.000 2.491 119 G HA2 0.214 4.175 3.960 0.001 0.000 0.242 119 G HA3 0.214 4.175 3.960 0.001 0.000 0.242 119 G C 0.273 175.411 174.900 0.397 0.000 1.266 119 G CA 0.239 45.495 45.100 0.260 0.000 0.844 119 G HN 0.177 nan 8.290 nan 0.000 0.571 120 T N -1.755 113.082 114.554 0.471 0.000 2.742 120 T HA 0.440 4.791 4.350 0.001 0.000 0.282 120 T C 1.337 176.269 174.700 0.387 0.000 1.025 120 T CA -0.347 61.981 62.100 0.381 0.000 1.020 120 T CB 1.597 70.613 68.868 0.246 0.000 1.317 120 T HN 0.511 nan 8.240 nan 0.000 0.538 121 K N 0.099 120.621 120.400 0.204 0.000 2.283 121 K HA -0.038 4.282 4.320 0.001 0.000 0.202 121 K C 1.050 177.786 176.600 0.227 0.000 1.048 121 K CA 1.435 57.812 56.287 0.151 0.000 0.948 121 K CB -0.218 32.309 32.500 0.045 0.000 0.742 121 K HN 0.432 nan 8.250 nan 0.000 0.458 122 D N 0.775 121.313 120.400 0.230 0.000 2.183 122 D HA -0.000 4.640 4.640 0.001 0.000 0.205 122 D C 0.117 176.583 176.300 0.277 0.000 0.962 122 D CA 0.973 55.109 54.000 0.226 0.000 0.849 122 D CB 0.351 41.269 40.800 0.196 0.000 0.978 122 D HN 0.162 nan 8.370 nan 0.000 0.488 123 K N -0.071 120.504 120.400 0.292 0.000 2.589 123 K HA 0.295 4.615 4.320 0.001 0.000 0.253 123 K C -1.714 175.054 176.600 0.280 0.000 0.974 123 K CA -0.500 55.891 56.287 0.174 0.000 0.835 123 K CB 1.232 33.752 32.500 0.033 0.000 1.272 123 K HN -0.087 nan 8.250 nan 0.000 0.444 124 F N 1.091 121.117 119.950 0.126 0.000 2.643 124 F HA 0.515 5.042 4.527 0.001 0.000 0.314 124 F C -1.666 174.216 175.800 0.136 0.000 1.096 124 F CA -1.321 56.772 58.000 0.155 0.000 0.953 124 F CB 0.653 39.805 39.000 0.252 0.000 1.345 124 F HN 0.375 nan 8.300 nan 0.000 0.468 125 Y N 2.590 123.027 120.300 0.228 0.000 2.308 125 Y HA 0.717 5.268 4.550 0.001 0.000 0.329 125 Y C -0.976 175.036 175.900 0.186 0.000 1.111 125 Y CA -1.270 56.906 58.100 0.127 0.000 1.179 125 Y CB 0.930 39.467 38.460 0.127 0.000 1.201 125 Y HN 0.607 nan 8.280 nan 0.000 0.483 126 I N 6.091 126.381 120.570 -0.466 0.000 2.436 126 I HA 0.164 4.334 4.170 0.001 0.000 0.289 126 I C -0.221 175.428 176.117 -0.779 0.000 1.010 126 I CA -0.735 60.318 61.300 -0.412 0.000 1.098 126 I CB 1.843 39.781 38.000 -0.103 0.000 1.266 126 I HN 0.700 nan 8.210 nan 0.000 0.434 127 D N 4.862 124.908 120.400 -0.590 0.000 2.338 127 D HA -0.181 4.460 4.640 0.001 0.000 0.239 127 D C 0.040 176.305 176.300 -0.059 0.000 1.095 127 D CA 0.259 54.025 54.000 -0.391 0.000 0.888 127 D CB -0.124 40.667 40.800 -0.016 0.000 0.899 127 D HN 0.346 nan 8.370 nan 0.000 0.525 128 Y N 1.920 122.119 120.300 -0.168 0.000 2.518 128 Y HA 0.193 4.743 4.550 0.001 0.000 0.344 128 Y C 1.151 177.014 175.900 -0.061 0.000 0.982 128 Y CA -0.696 57.355 58.100 -0.081 0.000 1.234 128 Y CB 0.891 39.312 38.460 -0.065 0.000 1.114 128 Y HN -0.233 nan 8.280 nan 0.000 0.515 129 Q N 3.075 122.665 119.800 -0.350 0.000 2.297 129 Q HA -0.201 4.139 4.340 0.001 0.000 0.208 129 Q C 0.655 176.465 176.000 -0.317 0.000 0.981 129 Q CA 1.412 57.063 55.803 -0.254 0.000 0.876 129 Q CB -0.061 28.576 28.738 -0.168 0.000 0.921 129 Q HN 0.757 nan 8.270 nan 0.000 0.446 130 N N -0.023 118.286 118.700 -0.651 0.000 2.314 130 N HA 0.012 4.752 4.740 0.001 0.000 0.200 130 N C 1.185 176.649 175.510 -0.078 0.000 1.135 130 N CA -0.195 52.623 53.050 -0.385 0.000 0.835 130 N CB 0.136 38.373 38.487 -0.418 0.000 0.989 130 N HN 0.030 nan 8.380 nan 0.000 0.478 131 L N -0.006 121.236 121.223 0.032 0.000 2.081 131 L HA -0.139 4.201 4.340 0.001 0.000 0.212 131 L C 1.767 178.713 176.870 0.127 0.000 1.080 131 L CA 1.713 56.676 54.840 0.205 0.000 0.754 131 L CB -0.496 41.657 42.059 0.155 0.000 0.893 131 L HN 0.063 nan 8.230 nan 0.000 0.433 132 S N -0.929 114.821 115.700 0.084 0.000 2.474 132 S HA -0.084 4.386 4.470 0.001 0.000 0.235 132 S C 1.720 176.392 174.600 0.121 0.000 0.997 132 S CA 0.898 59.175 58.200 0.129 0.000 0.949 132 S CB -0.177 63.084 63.200 0.100 0.000 0.766 132 S HN 0.515 nan 8.310 nan 0.000 0.517 133 K N 0.313 120.756 120.400 0.072 0.000 2.323 133 K HA 0.171 4.492 4.320 0.001 0.000 0.197 133 K C 1.614 178.261 176.600 0.078 0.000 1.043 133 K CA 0.428 56.746 56.287 0.050 0.000 0.997 133 K CB 0.107 32.617 32.500 0.018 0.000 0.807 133 K HN 0.190 nan 8.250 nan 0.000 0.497 134 V N 1.856 121.838 119.914 0.112 0.000 2.535 134 V HA -0.055 4.065 4.120 0.001 0.000 0.246 134 V C 1.090 177.232 176.094 0.080 0.000 1.045 134 V CA 0.590 62.954 62.300 0.107 0.000 1.058 134 V CB 0.293 32.210 31.823 0.156 0.000 0.689 134 V HN 0.101 nan 8.190 nan 0.000 0.461 135 V N -0.838 119.129 119.914 0.089 0.000 2.547 135 V HA 0.659 4.780 4.120 0.001 0.000 0.299 135 V C -0.343 175.789 176.094 0.064 0.000 1.040 135 V CA -0.951 61.383 62.300 0.057 0.000 0.913 135 V CB 1.601 33.447 31.823 0.037 0.000 0.992 135 V HN 0.271 nan 8.190 nan 0.000 0.449 136 R N 2.887 123.399 120.500 0.021 0.000 2.828 136 R HA 0.592 4.932 4.340 0.001 0.000 0.264 136 R C -2.761 173.497 176.300 -0.070 0.000 1.022 136 R CA -2.151 53.961 56.100 0.021 0.000 1.021 136 R CB 1.727 32.042 30.300 0.026 0.000 1.163 136 R HN 0.514 nan 8.270 nan 0.000 0.494 137 P HA -0.029 nan 4.420 nan 0.000 0.261 137 P C 0.357 177.599 177.300 -0.097 0.000 1.183 137 P CA 1.193 64.224 63.100 -0.115 0.000 0.761 137 P CB 0.559 32.211 31.700 -0.079 0.000 0.785 138 G N 2.584 111.311 108.800 -0.122 0.000 2.339 138 G HA2 -0.205 3.755 3.960 0.001 0.000 0.209 138 G HA3 -0.205 3.755 3.960 0.001 0.000 0.209 138 G C 0.338 175.067 174.900 -0.285 0.000 1.015 138 G CA -0.478 44.523 45.100 -0.166 0.000 0.635 138 G HN 0.564 nan 8.290 nan 0.000 0.499 139 N N 0.195 118.767 118.700 -0.214 0.000 2.416 139 N HA 0.402 5.142 4.740 0.001 0.000 0.246 139 N C -0.712 174.687 175.510 -0.184 0.000 1.260 139 N CA 0.152 53.069 53.050 -0.222 0.000 0.897 139 N CB 0.275 38.715 38.487 -0.080 0.000 1.110 139 N HN 0.195 nan 8.380 nan 0.000 0.439 140 Y N 0.998 121.274 120.300 -0.040 0.000 2.361 140 Y HA 0.434 4.984 4.550 0.001 0.000 0.332 140 Y C 0.318 176.158 175.900 -0.100 0.000 1.101 140 Y CA -0.648 57.356 58.100 -0.159 0.000 1.137 140 Y CB 0.773 39.016 38.460 -0.361 0.000 1.207 140 Y HN 0.239 nan 8.280 nan 0.000 0.463 141 I N 3.772 124.361 120.570 0.032 0.000 2.362 141 I HA 0.266 4.436 4.170 0.001 0.000 0.289 141 I C -1.222 174.886 176.117 -0.015 0.000 0.994 141 I CA -0.893 60.454 61.300 0.079 0.000 1.158 141 I CB 0.842 38.891 38.000 0.081 0.000 1.315 141 I HN 0.407 nan 8.210 nan 0.000 0.451 142 Y N 6.469 126.816 120.300 0.078 0.000 2.326 142 Y HA 0.510 5.060 4.550 0.001 0.000 0.337 142 Y C 0.185 176.131 175.900 0.077 0.000 1.023 142 Y CA -0.672 57.462 58.100 0.057 0.000 1.143 142 Y CB 0.893 39.380 38.460 0.045 0.000 1.183 142 Y HN 0.249 nan 8.280 nan 0.000 0.485 143 I N 2.944 123.627 120.570 0.188 0.000 2.509 143 I HA 0.209 4.379 4.170 0.001 0.000 0.293 143 I C -0.347 175.865 176.117 0.159 0.000 1.020 143 I CA -0.836 60.570 61.300 0.176 0.000 1.088 143 I CB 1.760 39.862 38.000 0.170 0.000 1.267 143 I HN 0.644 nan 8.210 nan 0.000 0.430 144 D N 4.715 125.215 120.400 0.167 0.000 2.872 144 D HA -0.185 4.456 4.640 0.001 0.000 0.248 144 D C -0.170 176.202 176.300 0.120 0.000 1.104 144 D CA 0.722 54.819 54.000 0.162 0.000 0.784 144 D CB -0.736 40.196 40.800 0.219 0.000 1.036 144 D HN 0.764 nan 8.370 nan 0.000 0.426 145 D N -0.339 120.135 120.400 0.123 0.000 2.723 145 D HA -0.146 4.495 4.640 0.001 0.000 0.236 145 D C 1.328 177.677 176.300 0.081 0.000 1.138 145 D CA 2.480 56.536 54.000 0.093 0.000 0.676 145 D CB -1.429 39.412 40.800 0.068 0.000 1.069 145 D HN 1.088 nan 8.370 nan 0.000 0.430 146 G N -0.874 108.004 108.800 0.131 0.000 2.189 146 G HA2 -0.423 3.537 3.960 0.001 0.000 0.267 146 G HA3 -0.423 3.537 3.960 0.001 0.000 0.267 146 G C 1.354 176.301 174.900 0.079 0.000 0.975 146 G CA 0.543 45.755 45.100 0.186 0.000 0.644 146 G HN 0.546 nan 8.290 nan 0.000 0.537 147 I N -0.601 119.960 120.570 -0.016 0.000 2.163 147 I HA -0.031 4.139 4.170 0.001 0.000 0.243 147 I C 1.435 177.441 176.117 -0.186 0.000 1.085 147 I CA 1.154 62.351 61.300 -0.172 0.000 1.347 147 I CB -0.133 37.631 38.000 -0.393 0.000 1.044 147 I HN 0.308 nan 8.210 nan 0.000 0.408 148 L N 1.144 122.314 121.223 -0.087 0.000 2.307 148 L HA 0.528 4.869 4.340 0.001 0.000 0.284 148 L C -0.659 176.170 176.870 -0.069 0.000 1.023 148 L CA -0.125 54.693 54.840 -0.038 0.000 0.810 148 L CB 1.089 43.206 42.059 0.097 0.000 1.231 148 L HN -0.060 nan 8.230 nan 0.000 0.423 149 I N 6.005 126.476 120.570 -0.165 0.000 2.406 149 I HA 0.365 4.535 4.170 0.001 0.000 0.290 149 I C -0.763 175.230 176.117 -0.206 0.000 0.999 149 I CA -0.545 60.563 61.300 -0.320 0.000 1.124 149 I CB 1.618 39.253 38.000 -0.608 0.000 1.289 149 I HN 0.498 nan 8.210 nan 0.000 0.441 150 L N 6.156 127.300 121.223 -0.131 0.000 2.309 150 L HA 0.466 4.806 4.340 0.001 0.000 0.282 150 L C -0.192 176.690 176.870 0.019 0.000 1.036 150 L CA -0.534 54.282 54.840 -0.041 0.000 0.806 150 L CB 1.563 43.632 42.059 0.017 0.000 1.220 150 L HN 0.576 nan 8.230 nan 0.000 0.429 151 Q N 2.199 122.035 119.800 0.061 0.000 2.314 151 Q HA 0.370 4.710 4.340 0.001 0.000 0.259 151 Q C -1.077 174.928 176.000 0.007 0.000 0.951 151 Q CA -0.729 55.164 55.803 0.150 0.000 0.909 151 Q CB 1.922 30.787 28.738 0.211 0.000 1.236 151 Q HN 0.462 nan 8.270 nan 0.000 0.444 152 V N 4.670 124.564 119.914 -0.033 0.000 2.529 152 V HA -0.070 4.051 4.120 0.001 0.000 0.292 152 V C 0.711 176.739 176.094 -0.110 0.000 1.028 152 V CA 0.344 62.587 62.300 -0.096 0.000 1.074 152 V CB 1.117 32.866 31.823 -0.123 0.000 0.958 152 V HN 0.918 nan 8.190 nan 0.000 0.481 153 Q N 3.183 122.909 119.800 -0.123 0.000 2.387 153 Q HA 0.170 4.511 4.340 0.001 0.000 0.208 153 Q C 0.756 176.690 176.000 -0.110 0.000 0.935 153 Q CA 0.957 56.698 55.803 -0.102 0.000 0.891 153 Q CB 0.672 29.354 28.738 -0.094 0.000 1.007 153 Q HN 1.031 nan 8.270 nan 0.000 0.548 154 S N -1.558 114.055 115.700 -0.145 0.000 2.661 154 S HA 0.391 4.862 4.470 0.001 0.000 0.268 154 S C -1.338 173.126 174.600 -0.227 0.000 1.162 154 S CA -1.071 57.043 58.200 -0.145 0.000 0.817 154 S CB 0.516 63.701 63.200 -0.026 0.000 1.141 154 S HN 0.189 nan 8.310 nan 0.000 0.477 155 H N 1.029 120.105 119.070 0.011 0.000 2.552 155 H HA 0.430 4.987 4.556 0.001 0.000 0.311 155 H C 0.579 175.923 175.328 0.026 0.000 1.071 155 H CA -0.436 55.620 56.048 0.014 0.000 1.307 155 H CB 1.370 31.135 29.762 0.004 0.000 1.416 155 H HN 0.672 nan 8.280 nan 0.000 0.464 156 E N 2.031 122.312 120.200 0.135 0.000 2.042 156 E HA -0.064 4.287 4.350 0.001 0.000 0.189 156 E C 0.065 176.698 176.600 0.055 0.000 0.974 156 E CA 1.170 57.622 56.400 0.086 0.000 0.806 156 E CB 0.465 30.202 29.700 0.060 0.000 0.769 156 E HN 0.783 nan 8.360 nan 0.000 0.451 157 D N -2.138 118.294 120.400 0.052 0.000 2.867 157 D HA 0.050 4.690 4.640 0.001 0.000 0.308 157 D C 0.416 176.736 176.300 0.032 0.000 1.202 157 D CA -0.628 53.389 54.000 0.029 0.000 1.035 157 D CB 0.114 40.918 40.800 0.006 0.000 1.427 157 D HN -0.214 nan 8.370 nan 0.000 0.570 158 E N -1.242 118.961 120.200 0.006 0.000 2.463 158 E HA -0.176 4.174 4.350 0.001 0.000 0.201 158 E C 0.778 177.385 176.600 0.011 0.000 1.045 158 E CA 1.098 57.494 56.400 -0.008 0.000 0.872 158 E CB 0.156 29.847 29.700 -0.015 0.000 0.797 158 E HN 0.381 nan 8.360 nan 0.000 0.538 159 Q N -1.335 118.478 119.800 0.023 0.000 2.179 159 Q HA 0.114 4.454 4.340 0.001 0.000 0.244 159 Q C -0.674 175.333 176.000 0.013 0.000 0.808 159 Q CA 0.142 55.959 55.803 0.023 0.000 0.955 159 Q CB 1.862 30.618 28.738 0.030 0.000 1.141 159 Q HN -0.035 nan 8.270 nan 0.000 0.485 160 T N 0.825 115.392 114.554 0.021 0.000 2.848 160 T HA 0.572 4.922 4.350 0.001 0.000 0.285 160 T C -0.827 173.902 174.700 0.049 0.000 0.995 160 T CA -0.500 61.600 62.100 -0.000 0.000 0.970 160 T CB 1.473 70.313 68.868 -0.047 0.000 0.976 160 T HN 0.008 nan 8.240 nan 0.000 0.441 161 L N 2.351 123.583 121.223 0.014 0.000 2.313 161 L HA 0.506 4.846 4.340 0.001 0.000 0.283 161 L C 0.504 177.366 176.870 -0.014 0.000 1.013 161 L CA -0.866 53.958 54.840 -0.027 0.000 0.816 161 L CB 1.607 43.612 42.059 -0.090 0.000 1.236 161 L HN 0.644 nan 8.230 nan 0.000 0.419 162 E N 2.520 122.705 120.200 -0.024 0.000 2.316 162 E HA 0.341 4.692 4.350 0.001 0.000 0.275 162 E C -1.341 175.119 176.600 -0.234 0.000 1.029 162 E CA -0.391 55.892 56.400 -0.194 0.000 0.871 162 E CB 1.002 30.660 29.700 -0.071 0.000 1.022 162 E HN 0.625 nan 8.360 nan 0.000 0.418 163 C N 2.690 121.801 119.300 -0.314 0.000 2.971 163 C HA 0.503 4.964 4.460 0.001 0.000 0.310 163 C C -0.295 174.592 174.990 -0.172 0.000 1.285 163 C CA -0.682 58.221 59.018 -0.192 0.000 1.593 163 C CB 2.005 29.660 27.740 -0.143 0.000 2.076 163 C HN 0.713 nan 8.230 nan 0.000 0.472 164 T N 1.421 115.917 114.554 -0.097 0.000 2.824 164 T HA 0.448 4.798 4.350 0.001 0.000 0.280 164 T C -0.344 174.329 174.700 -0.045 0.000 0.995 164 T CA -0.221 61.837 62.100 -0.069 0.000 1.009 164 T CB 1.125 69.967 68.868 -0.043 0.000 0.955 164 T HN 0.443 nan 8.240 nan 0.000 0.452 165 V N 4.478 124.369 119.914 -0.038 0.000 2.405 165 V HA 0.138 4.258 4.120 0.001 0.000 0.264 165 V C 1.840 177.910 176.094 -0.040 0.000 1.048 165 V CA -0.043 62.242 62.300 -0.026 0.000 0.966 165 V CB 0.394 32.211 31.823 -0.010 0.000 1.015 165 V HN 1.178 nan 8.190 nan 0.000 0.477 166 T N 1.560 116.075 114.554 -0.065 0.000 3.043 166 T HA 0.034 4.384 4.350 0.001 0.000 0.263 166 T C 0.539 175.192 174.700 -0.077 0.000 1.094 166 T CA 0.670 62.719 62.100 -0.085 0.000 1.127 166 T CB -0.304 68.468 68.868 -0.160 0.000 0.905 166 T HN 0.802 nan 8.240 nan 0.000 0.490 167 N N -0.708 117.953 118.700 -0.065 0.000 2.484 167 N HA 0.411 5.151 4.740 0.001 0.000 0.269 167 N C -1.751 173.749 175.510 -0.016 0.000 1.237 167 N CA -0.880 52.141 53.050 -0.048 0.000 0.838 167 N CB 1.562 40.007 38.487 -0.069 0.000 1.593 167 N HN -0.090 nan 8.380 nan 0.000 0.485 168 S N 0.644 116.341 115.700 -0.005 0.000 2.499 168 S HA 0.290 4.761 4.470 0.001 0.000 0.275 168 S C -0.971 173.678 174.600 0.080 0.000 1.257 168 S CA -0.071 58.138 58.200 0.015 0.000 1.050 168 S CB -0.342 62.857 63.200 -0.003 0.000 0.937 168 S HN 0.678 nan 8.310 nan 0.000 0.490 169 H N 0.884 119.912 119.070 -0.069 0.000 3.085 169 H HA 0.365 4.921 4.556 0.001 0.000 0.356 169 H C -1.144 174.119 175.328 -0.107 0.000 1.178 169 H CA -0.338 55.664 56.048 -0.077 0.000 1.214 169 H CB 1.028 30.752 29.762 -0.064 0.000 1.881 169 H HN 0.473 nan 8.280 nan 0.000 0.538 170 T N 5.837 120.016 114.554 -0.625 0.000 2.767 170 T HA 0.483 4.833 4.350 0.001 0.000 0.288 170 T C 0.183 174.426 174.700 -0.762 0.000 0.963 170 T CA -0.588 61.177 62.100 -0.558 0.000 1.019 170 T CB -0.171 68.491 68.868 -0.344 0.000 0.923 170 T HN 0.479 nan 8.240 nan 0.000 0.468 171 I N -0.005 120.217 120.570 -0.580 0.000 2.474 171 I HA 0.717 4.887 4.170 0.001 0.000 0.294 171 I C 0.054 175.916 176.117 -0.425 0.000 1.005 171 I CA -0.774 60.245 61.300 -0.467 0.000 1.113 171 I CB 1.909 39.655 38.000 -0.424 0.000 1.289 171 I HN 0.346 nan 8.210 nan 0.000 0.436 172 S N 2.931 118.539 115.700 -0.153 0.000 2.707 172 S HA 0.238 4.709 4.470 0.001 0.000 0.276 172 S C -0.438 174.318 174.600 0.260 0.000 1.179 172 S CA -0.545 57.657 58.200 0.003 0.000 0.992 172 S CB 0.638 63.845 63.200 0.011 0.000 1.030 172 S HN 0.659 nan 8.310 nan 0.000 0.554 173 D N 2.202 122.789 120.400 0.311 0.000 2.571 173 D HA 0.035 4.675 4.640 0.001 0.000 0.231 173 D C 0.316 176.769 176.300 0.255 0.000 1.133 173 D CA 0.683 54.859 54.000 0.292 0.000 0.862 173 D CB -0.013 40.879 40.800 0.154 0.000 1.179 173 D HN 0.585 nan 8.370 nan 0.000 0.474 174 R N 0.592 121.209 120.500 0.195 0.000 2.974 174 R HA -0.228 4.113 4.340 0.001 0.000 0.258 174 R C -0.806 175.649 176.300 0.258 0.000 0.892 174 R CA 0.315 56.528 56.100 0.188 0.000 0.664 174 R CB -1.412 28.971 30.300 0.139 0.000 1.478 174 R HN 0.231 nan 8.270 nan 0.000 0.498 175 R N 1.323 121.968 120.500 0.242 0.000 2.539 175 R HA 0.253 4.593 4.340 0.001 0.000 0.275 175 R C 1.035 177.451 176.300 0.195 0.000 1.077 175 R CA 0.328 56.562 56.100 0.223 0.000 1.097 175 R CB 0.832 31.251 30.300 0.197 0.000 1.018 175 R HN 0.554 nan 8.270 nan 0.000 0.483 176 G N 0.720 109.637 108.800 0.195 0.000 2.340 176 G HA2 0.265 4.225 3.960 0.001 0.000 0.245 176 G HA3 0.265 4.225 3.960 0.001 0.000 0.245 176 G C -0.344 174.656 174.900 0.166 0.000 1.294 176 G CA -0.339 44.868 45.100 0.179 0.000 0.896 176 G HN 0.387 nan 8.290 nan 0.000 0.522 177 V N 2.529 122.524 119.914 0.135 0.000 2.555 177 V HA 0.653 4.773 4.120 0.001 0.000 0.302 177 V C -0.661 175.482 176.094 0.081 0.000 1.038 177 V CA -1.289 61.089 62.300 0.129 0.000 0.887 177 V CB 1.760 33.662 31.823 0.132 0.000 0.991 177 V HN 0.731 nan 8.190 nan 0.000 0.434 178 N N 5.981 124.750 118.700 0.115 0.000 2.284 178 N HA 0.515 5.255 4.740 0.001 0.000 0.300 178 N C -1.668 173.886 175.510 0.074 0.000 1.047 178 N CA -0.602 52.476 53.050 0.046 0.000 0.821 178 N CB 2.149 40.650 38.487 0.024 0.000 1.337 178 N HN 0.490 nan 8.380 nan 0.000 0.482 179 L N 3.052 124.265 121.223 -0.017 0.000 2.445 179 L HA 0.408 4.748 4.340 0.001 0.000 0.252 179 L C -2.328 174.509 176.870 -0.055 0.000 1.105 179 L CA -1.832 53.018 54.840 0.018 0.000 0.943 179 L CB -0.025 42.025 42.059 -0.015 0.000 1.277 179 L HN 0.209 nan 8.230 nan 0.000 0.465 180 P HA 0.189 nan 4.420 nan 0.000 0.260 180 P C 1.080 178.330 177.300 -0.083 0.000 1.185 180 P CA 0.756 63.769 63.100 -0.146 0.000 0.763 180 P CB 0.690 32.224 31.700 -0.276 0.000 0.776 181 G N 2.131 110.879 108.800 -0.088 0.000 2.184 181 G HA2 -0.358 3.603 3.960 0.001 0.000 0.264 181 G HA3 -0.358 3.603 3.960 0.001 0.000 0.264 181 G C 1.195 176.060 174.900 -0.058 0.000 0.975 181 G CA 0.206 45.254 45.100 -0.087 0.000 0.642 181 G HN 0.551 nan 8.290 nan 0.000 0.536 182 C N -0.243 119.028 119.300 -0.049 0.000 2.475 182 C HA 0.355 4.816 4.460 0.001 0.000 0.279 182 C C 1.162 176.131 174.990 -0.034 0.000 1.322 182 C CA 0.866 59.864 59.018 -0.033 0.000 1.734 182 C CB -0.709 27.013 27.740 -0.030 0.000 2.005 182 C HN 0.955 nan 8.230 nan 0.000 0.495 183 D N -0.207 120.161 120.400 -0.053 0.000 4.693 183 D HA -0.145 4.495 4.640 0.001 0.000 0.242 183 D C -0.434 175.842 176.300 -0.041 0.000 1.084 183 D CA 0.765 54.739 54.000 -0.044 0.000 1.227 183 D CB -0.511 40.277 40.800 -0.021 0.000 0.779 183 D HN 0.417 nan 8.370 nan 0.000 0.380 184 V N 0.967 120.825 119.914 -0.095 0.000 2.481 184 V HA 0.605 4.725 4.120 0.001 0.000 0.286 184 V C 0.503 176.598 176.094 0.002 0.000 1.042 184 V CA -0.744 61.493 62.300 -0.105 0.000 0.928 184 V CB 1.922 33.465 31.823 -0.465 0.000 0.986 184 V HN 0.445 nan 8.190 nan 0.000 0.462 185 D N 4.594 125.074 120.400 0.134 0.000 2.435 185 D HA 0.416 5.057 4.640 0.001 0.000 0.230 185 D C -0.594 175.785 176.300 0.133 0.000 1.215 185 D CA 0.347 54.410 54.000 0.106 0.000 0.947 185 D CB -0.122 40.736 40.800 0.097 0.000 1.048 185 D HN 0.675 nan 8.370 nan 0.000 0.512 186 L N 4.820 126.081 121.223 0.063 0.000 2.408 186 L HA 0.468 4.809 4.340 0.001 0.000 0.268 186 L C -1.988 174.899 176.870 0.030 0.000 0.986 186 L CA -1.966 52.908 54.840 0.057 0.000 0.820 186 L CB 2.353 44.418 42.059 0.010 0.000 1.303 186 L HN 0.235 nan 8.230 nan 0.000 0.411 187 P HA 0.068 nan 4.420 nan 0.000 0.268 187 P C 0.331 177.650 177.300 0.033 0.000 1.204 187 P CA -0.205 62.915 63.100 0.033 0.000 0.768 187 P CB 1.363 33.085 31.700 0.036 0.000 0.842 188 A N 3.678 126.518 122.820 0.033 0.000 1.917 188 A HA -0.093 4.228 4.320 0.001 0.000 0.219 188 A C 1.052 178.664 177.584 0.048 0.000 1.182 188 A CA 1.805 53.866 52.037 0.040 0.000 0.633 188 A CB -0.604 18.418 19.000 0.037 0.000 0.819 188 A HN 0.497 nan 8.150 nan 0.000 0.448 189 V N 0.710 120.650 119.914 0.043 0.000 2.482 189 V HA 0.558 4.678 4.120 0.001 0.000 0.295 189 V C -0.027 176.093 176.094 0.043 0.000 1.026 189 V CA -0.135 62.192 62.300 0.045 0.000 0.856 189 V CB 1.524 33.370 31.823 0.040 0.000 1.001 189 V HN 0.684 nan 8.190 nan 0.000 0.424 190 S N 5.782 121.511 115.700 0.049 0.000 2.707 190 S HA 0.722 5.193 4.470 0.001 0.000 0.276 190 S C 1.465 176.094 174.600 0.049 0.000 1.179 190 S CA 0.030 58.258 58.200 0.048 0.000 0.992 190 S CB 1.699 64.931 63.200 0.053 0.000 1.030 190 S HN 1.661 nan 8.310 nan 0.000 0.554 191 A N 1.055 123.903 122.820 0.046 0.000 1.908 191 A HA -0.080 4.240 4.320 0.001 0.000 0.218 191 A C 2.148 179.766 177.584 0.057 0.000 1.181 191 A CA 1.513 53.578 52.037 0.045 0.000 0.627 191 A CB -0.943 18.080 19.000 0.037 0.000 0.818 191 A HN 0.879 nan 8.150 nan 0.000 0.445 192 K N -0.422 120.015 120.400 0.062 0.000 2.103 192 K HA -0.164 4.156 4.320 0.001 0.000 0.207 192 K C 1.420 178.081 176.600 0.101 0.000 1.048 192 K CA 1.487 57.822 56.287 0.081 0.000 0.930 192 K CB -0.257 32.292 32.500 0.082 0.000 0.716 192 K HN 0.459 nan 8.250 nan 0.000 0.444 193 D N 0.447 120.895 120.400 0.081 0.000 2.097 193 D HA -0.100 4.540 4.640 0.001 0.000 0.197 193 D C 1.976 178.314 176.300 0.062 0.000 0.984 193 D CA 0.986 55.028 54.000 0.070 0.000 0.826 193 D CB -0.147 40.688 40.800 0.059 0.000 0.973 193 D HN 0.125 nan 8.370 nan 0.000 0.460 194 R N 0.498 121.034 120.500 0.060 0.000 2.096 194 R HA -0.114 4.226 4.340 0.001 0.000 0.240 194 R C 2.416 178.767 176.300 0.085 0.000 1.139 194 R CA 0.841 56.977 56.100 0.058 0.000 0.952 194 R CB -0.512 29.818 30.300 0.051 0.000 0.854 194 R HN 0.076 nan 8.270 nan 0.000 0.436 195 V N 1.506 121.486 119.914 0.110 0.000 2.255 195 V HA -0.273 3.848 4.120 0.001 0.000 0.247 195 V C 1.632 177.887 176.094 0.269 0.000 1.051 195 V CA 2.083 64.487 62.300 0.174 0.000 1.018 195 V CB -0.429 31.478 31.823 0.141 0.000 0.641 195 V HN 0.305 nan 8.190 nan 0.000 0.445 196 D N -0.083 120.456 120.400 0.232 0.000 2.117 196 D HA -0.102 4.539 4.640 0.001 0.000 0.198 196 D C 2.155 178.446 176.300 -0.015 0.000 0.982 196 D CA 1.110 55.205 54.000 0.158 0.000 0.828 196 D CB -0.315 40.539 40.800 0.091 0.000 0.967 196 D HN 0.334 nan 8.370 nan 0.000 0.464 197 L N 0.404 121.618 121.223 -0.015 0.000 2.042 197 L HA -0.230 4.110 4.340 0.001 0.000 0.210 197 L C 2.536 179.403 176.870 -0.005 0.000 1.076 197 L CA 1.032 55.846 54.840 -0.042 0.000 0.749 197 L CB -0.374 41.672 42.059 -0.020 0.000 0.893 197 L HN 0.015 nan 8.230 nan 0.000 0.432 198 Q N 0.115 119.950 119.800 0.058 0.000 2.084 198 Q HA -0.253 4.087 4.340 0.001 0.000 0.202 198 Q C 2.048 178.100 176.000 0.086 0.000 0.978 198 Q CA 1.821 57.667 55.803 0.071 0.000 0.844 198 Q CB -0.497 28.302 28.738 0.102 0.000 0.898 198 Q HN 0.400 nan 8.270 nan 0.000 0.426 199 F N 0.064 120.004 119.950 -0.017 0.000 2.091 199 F HA -0.099 4.428 4.527 0.001 0.000 0.299 199 F C 1.918 177.655 175.800 -0.105 0.000 1.103 199 F CA 2.216 60.175 58.000 -0.069 0.000 1.228 199 F CB -0.839 38.001 39.000 -0.267 0.000 0.984 199 F HN 0.194 nan 8.300 nan 0.000 0.477 200 G N -0.310 108.403 108.800 -0.145 0.000 2.422 200 G HA2 -0.206 3.754 3.960 0.001 0.000 0.218 200 G HA3 -0.206 3.754 3.960 0.001 0.000 0.218 200 G C 1.762 176.537 174.900 -0.208 0.000 1.146 200 G CA 1.146 46.104 45.100 -0.237 0.000 0.769 200 G HN 0.368 nan 8.290 nan 0.000 0.547 201 V N 0.784 120.614 119.914 -0.140 0.000 2.261 201 V HA -0.181 3.939 4.120 0.001 0.000 0.246 201 V C 2.688 178.705 176.094 -0.128 0.000 1.047 201 V CA 2.303 64.538 62.300 -0.107 0.000 1.015 201 V CB -0.583 31.205 31.823 -0.058 0.000 0.642 201 V HN 0.480 nan 8.190 nan 0.000 0.446 202 E N -0.392 119.721 120.200 -0.144 0.000 2.118 202 E HA -0.240 4.111 4.350 0.001 0.000 0.195 202 E C 2.175 178.644 176.600 -0.218 0.000 0.992 202 E CA 1.111 57.421 56.400 -0.150 0.000 0.804 202 E CB -0.103 29.522 29.700 -0.125 0.000 0.741 202 E HN 0.510 nan 8.360 nan 0.000 0.458 203 Q N -0.868 118.722 119.800 -0.350 0.000 2.392 203 Q HA 0.078 4.419 4.340 0.001 0.000 0.203 203 Q C 0.934 176.803 176.000 -0.219 0.000 0.917 203 Q CA 0.740 56.333 55.803 -0.351 0.000 0.939 203 Q CB 1.203 29.582 28.738 -0.598 0.000 1.063 203 Q HN 0.389 nan 8.270 nan 0.000 0.516 204 G N 1.558 110.249 108.800 -0.182 0.000 2.225 204 G HA2 -0.255 3.705 3.960 0.001 0.000 0.264 204 G HA3 -0.255 3.705 3.960 0.001 0.000 0.264 204 G C 0.368 175.193 174.900 -0.125 0.000 1.060 204 G CA 0.334 45.356 45.100 -0.130 0.000 0.833 204 G HN 0.332 nan 8.290 nan 0.000 0.498 205 V N -2.919 116.908 119.914 -0.145 0.000 3.096 205 V HA 0.454 4.575 4.120 0.001 0.000 0.306 205 V C 1.178 177.202 176.094 -0.118 0.000 1.088 205 V CA 0.658 62.878 62.300 -0.134 0.000 1.129 205 V CB 1.107 32.836 31.823 -0.158 0.000 1.014 205 V HN 0.148 nan 8.190 nan 0.000 0.486 206 D N 2.413 122.744 120.400 -0.114 0.000 2.240 206 D HA 0.152 4.793 4.640 0.001 0.000 0.206 206 D C 0.687 176.934 176.300 -0.089 0.000 0.963 206 D CA 1.613 55.559 54.000 -0.090 0.000 0.863 206 D CB 0.355 41.109 40.800 -0.077 0.000 0.973 206 D HN 0.827 nan 8.370 nan 0.000 0.501 207 M N -0.828 118.690 119.600 -0.137 0.000 2.578 207 M HA 0.423 4.903 4.480 0.001 0.000 0.276 207 M C -1.838 174.343 176.300 -0.200 0.000 1.245 207 M CA -0.882 54.343 55.300 -0.124 0.000 0.871 207 M CB 2.779 35.333 32.600 -0.076 0.000 1.722 207 M HN -0.408 nan 8.290 nan 0.000 0.473 208 I N 2.647 123.156 120.570 -0.101 0.000 2.378 208 I HA 0.410 4.580 4.170 0.001 0.000 0.291 208 I C -1.241 174.940 176.117 0.107 0.000 0.992 208 I CA -0.444 60.802 61.300 -0.090 0.000 1.154 208 I CB 1.336 39.307 38.000 -0.049 0.000 1.315 208 I HN 0.597 nan 8.210 nan 0.000 0.448 209 F N 4.804 124.731 119.950 -0.038 0.000 2.368 209 F HA 0.408 4.936 4.527 0.001 0.000 0.362 209 F C 0.923 176.707 175.800 -0.027 0.000 1.137 209 F CA -1.400 56.584 58.000 -0.026 0.000 1.161 209 F CB 0.388 39.380 39.000 -0.014 0.000 1.265 209 F HN 0.453 nan 8.300 nan 0.000 0.530 210 A N 3.001 125.915 122.820 0.157 0.000 2.310 210 A HA 0.499 4.820 4.320 0.001 0.000 0.300 210 A C 0.496 178.119 177.584 0.065 0.000 1.269 210 A CA -0.336 51.753 52.037 0.087 0.000 0.909 210 A CB -0.051 18.987 19.000 0.064 0.000 1.144 210 A HN 0.568 nan 8.150 nan 0.000 0.540 211 S N 1.353 117.100 115.700 0.078 0.000 2.576 211 S HA 0.416 4.886 4.470 0.001 0.000 0.276 211 S C -0.052 174.632 174.600 0.140 0.000 1.339 211 S CA -0.059 58.165 58.200 0.040 0.000 1.039 211 S CB -0.289 62.978 63.200 0.111 0.000 0.902 211 S HN 0.720 nan 8.310 nan 0.000 0.516 212 F N 0.194 120.158 119.950 0.025 0.000 2.943 212 F HA -0.161 4.366 4.527 0.001 0.000 0.258 212 F C 0.170 175.979 175.800 0.014 0.000 0.995 212 F CA -0.183 57.827 58.000 0.016 0.000 0.896 212 F CB -1.460 37.550 39.000 0.015 0.000 0.821 212 F HN 0.369 nan 8.300 nan 0.000 0.828 213 I N 1.762 122.400 120.570 0.114 0.000 2.517 213 I HA 0.036 4.206 4.170 0.001 0.000 0.285 213 I C 1.557 177.721 176.117 0.077 0.000 1.106 213 I CA 0.475 61.823 61.300 0.081 0.000 1.402 213 I CB 1.001 39.025 38.000 0.039 0.000 1.399 213 I HN 0.475 nan 8.210 nan 0.000 0.535 214 R N 3.952 124.497 120.500 0.076 0.000 2.316 214 R HA 0.226 4.567 4.340 0.001 0.000 0.201 214 R C 0.224 176.548 176.300 0.040 0.000 0.888 214 R CA -0.098 56.040 56.100 0.064 0.000 1.041 214 R CB 0.410 30.753 30.300 0.070 0.000 1.115 214 R HN 0.594 nan 8.270 nan 0.000 0.559 215 S N -1.437 114.284 115.700 0.035 0.000 2.596 215 S HA 0.640 5.111 4.470 0.001 0.000 0.270 215 S C 0.419 175.031 174.600 0.021 0.000 1.155 215 S CA -0.538 57.677 58.200 0.025 0.000 0.827 215 S CB 1.681 64.896 63.200 0.024 0.000 1.130 215 S HN 0.060 nan 8.310 nan 0.000 0.467 216 A N 0.657 123.486 122.820 0.014 0.000 1.969 216 A HA 0.006 4.326 4.320 0.001 0.000 0.218 216 A C 1.903 179.496 177.584 0.014 0.000 1.169 216 A CA 1.664 53.708 52.037 0.012 0.000 0.635 216 A CB -1.047 17.957 19.000 0.007 0.000 0.810 216 A HN 0.963 nan 8.150 nan 0.000 0.445 217 E N -0.411 119.798 120.200 0.015 0.000 2.058 217 E HA -0.306 4.045 4.350 0.001 0.000 0.194 217 E C 2.221 178.833 176.600 0.020 0.000 0.997 217 E CA 1.607 58.016 56.400 0.016 0.000 0.801 217 E CB -0.166 29.544 29.700 0.016 0.000 0.746 217 E HN 0.788 nan 8.360 nan 0.000 0.450 218 Q N 0.231 120.046 119.800 0.024 0.000 2.124 218 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 218 Q C 2.201 178.219 176.000 0.029 0.000 0.977 218 Q CA 1.652 57.473 55.803 0.030 0.000 0.850 218 Q CB 0.131 28.892 28.738 0.039 0.000 0.901 218 Q HN 0.228 nan 8.270 nan 0.000 0.429 219 V N 0.693 120.623 119.914 0.026 0.000 2.287 219 V HA -0.238 3.882 4.120 0.001 0.000 0.248 219 V C 2.395 178.501 176.094 0.019 0.000 1.053 219 V CA 1.930 64.243 62.300 0.023 0.000 1.027 219 V CB -1.387 30.447 31.823 0.019 0.000 0.646 219 V HN 0.621 nan 8.190 nan 0.000 0.447 220 G N -0.225 108.585 108.800 0.016 0.000 2.440 220 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 220 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 220 G C 1.239 176.148 174.900 0.015 0.000 1.154 220 G CA 1.082 46.190 45.100 0.014 0.000 0.767 220 G HN 0.506 nan 8.290 nan 0.000 0.552 221 D N 0.311 120.722 120.400 0.018 0.000 2.104 221 D HA -0.109 4.532 4.640 0.001 0.000 0.194 221 D C 2.794 179.105 176.300 0.019 0.000 0.994 221 D CA 0.981 54.992 54.000 0.019 0.000 0.830 221 D CB -0.592 40.221 40.800 0.023 0.000 0.959 221 D HN 0.202 nan 8.370 nan 0.000 0.452 222 V N 0.802 120.728 119.914 0.020 0.000 2.332 222 V HA -0.243 3.877 4.120 0.001 0.000 0.248 222 V C 2.556 178.656 176.094 0.010 0.000 1.055 222 V CA 1.712 64.022 62.300 0.017 0.000 1.038 222 V CB -0.447 31.388 31.823 0.020 0.000 0.651 222 V HN 0.109 nan 8.190 nan 0.000 0.450 223 R N 0.134 120.640 120.500 0.010 0.000 2.075 223 R HA -0.161 4.179 4.340 0.001 0.000 0.232 223 R C 2.359 178.662 176.300 0.006 0.000 1.126 223 R CA 1.547 57.651 56.100 0.007 0.000 0.963 223 R CB -0.133 30.172 30.300 0.008 0.000 0.858 223 R HN 0.468 nan 8.270 nan 0.000 0.435 224 K N -0.335 120.071 120.400 0.009 0.000 2.097 224 K HA -0.047 4.274 4.320 0.001 0.000 0.205 224 K C 1.982 178.588 176.600 0.010 0.000 1.050 224 K CA 1.291 57.584 56.287 0.009 0.000 0.938 224 K CB -0.058 32.449 32.500 0.011 0.000 0.718 224 K HN 0.202 nan 8.250 nan 0.000 0.442 225 A N 0.988 123.815 122.820 0.011 0.000 1.969 225 A HA -0.083 4.238 4.320 0.001 0.000 0.218 225 A C 2.009 179.597 177.584 0.006 0.000 1.169 225 A CA 1.123 53.167 52.037 0.013 0.000 0.635 225 A CB -0.467 18.542 19.000 0.016 0.000 0.810 225 A HN 0.154 nan 8.150 nan 0.000 0.445 226 L N -1.147 120.076 121.223 -0.001 0.000 2.217 226 L HA 0.170 4.510 4.340 0.001 0.000 0.211 226 L C 1.585 178.451 176.870 -0.006 0.000 1.107 226 L CA 0.461 55.295 54.840 -0.009 0.000 0.783 226 L CB -0.993 41.056 42.059 -0.016 0.000 0.919 226 L HN 0.617 nan 8.230 nan 0.000 0.442 227 G N -0.155 108.645 108.800 -0.001 0.000 2.806 227 G HA2 -0.247 3.714 3.960 0.001 0.000 0.236 227 G HA3 -0.247 3.714 3.960 0.001 0.000 0.236 227 G C -1.825 173.074 174.900 -0.002 0.000 1.387 227 G CA -0.321 44.779 45.100 0.001 0.000 0.884 227 G HN 0.059 nan 8.290 nan 0.000 0.560 228 P HA -0.167 nan 4.420 nan 0.000 0.218 228 P C 1.938 179.236 177.300 -0.004 0.000 1.154 228 P CA 2.104 65.204 63.100 -0.001 0.000 0.872 228 P CB 0.060 31.761 31.700 0.001 0.000 0.790 229 K N -0.861 119.535 120.400 -0.007 0.000 2.062 229 K HA 0.024 4.344 4.320 0.001 0.000 0.205 229 K C 1.903 178.491 176.600 -0.020 0.000 1.051 229 K CA 1.568 57.847 56.287 -0.013 0.000 0.941 229 K CB -0.983 31.508 32.500 -0.015 0.000 0.719 229 K HN 0.148 nan 8.250 nan 0.000 0.440 230 G N 1.454 110.242 108.800 -0.020 0.000 3.314 230 G HA2 -0.070 3.890 3.960 0.001 0.000 0.238 230 G HA3 -0.070 3.890 3.960 0.001 0.000 0.238 230 G C 1.203 176.092 174.900 -0.019 0.000 1.184 230 G CA -0.222 44.862 45.100 -0.027 0.000 0.806 230 G HN 0.374 nan 8.290 nan 0.000 0.536 231 R N -0.504 119.988 120.500 -0.012 0.000 2.189 231 R HA 0.024 4.364 4.340 0.001 0.000 0.223 231 R C 0.670 176.967 176.300 -0.006 0.000 1.092 231 R CA 1.382 57.478 56.100 -0.006 0.000 0.989 231 R CB -0.031 30.268 30.300 -0.002 0.000 0.876 231 R HN 0.035 nan 8.270 nan 0.000 0.457 232 D N 0.732 121.126 120.400 -0.010 0.000 2.349 232 D HA 0.171 4.811 4.640 0.001 0.000 0.214 232 D C 0.310 176.601 176.300 -0.014 0.000 1.063 232 D CA 0.103 54.098 54.000 -0.008 0.000 0.847 232 D CB 0.238 41.034 40.800 -0.007 0.000 0.933 232 D HN 0.231 nan 8.370 nan 0.000 0.513 233 I N 1.648 122.204 120.570 -0.023 0.000 2.517 233 I HA -0.010 4.161 4.170 0.001 0.000 0.285 233 I C 0.793 176.901 176.117 -0.016 0.000 1.106 233 I CA 0.035 61.316 61.300 -0.032 0.000 1.402 233 I CB 0.487 38.457 38.000 -0.050 0.000 1.399 233 I HN -0.314 nan 8.210 nan 0.000 0.535 234 M N 7.092 126.687 119.600 -0.008 0.000 2.217 234 M HA 0.303 4.783 4.480 0.001 0.000 0.354 234 M C -0.305 176.012 176.300 0.028 0.000 1.225 234 M CA 0.152 55.462 55.300 0.016 0.000 1.137 234 M CB 0.587 33.207 32.600 0.034 0.000 1.576 234 M HN 0.402 nan 8.290 nan 0.000 0.461 235 I N 4.910 125.501 120.570 0.036 0.000 2.291 235 I HA 0.247 4.417 4.170 0.001 0.000 0.290 235 I C -0.445 175.716 176.117 0.074 0.000 1.050 235 I CA -0.559 60.770 61.300 0.050 0.000 1.245 235 I CB 0.431 38.450 38.000 0.032 0.000 1.405 235 I HN 0.452 nan 8.210 nan 0.000 0.478 236 I N 5.777 126.427 120.570 0.135 0.000 2.315 236 I HA 0.192 4.362 4.170 0.001 0.000 0.291 236 I C 0.063 176.224 176.117 0.073 0.000 1.006 236 I CA -0.476 60.895 61.300 0.119 0.000 1.265 236 I CB 1.140 39.272 38.000 0.220 0.000 1.387 236 I HN 0.539 nan 8.210 nan 0.000 0.475 237 C N 6.648 125.956 119.300 0.013 0.000 2.325 237 C HA 0.280 4.740 4.460 0.001 0.000 0.347 237 C C 0.858 175.820 174.990 -0.047 0.000 1.263 237 C CA -0.870 58.147 59.018 -0.001 0.000 1.806 237 C CB -0.233 27.507 27.740 0.001 0.000 2.405 237 C HN 0.609 nan 8.230 nan 0.000 0.537 238 K N 3.834 124.200 120.400 -0.057 0.000 2.312 238 K HA 0.384 4.704 4.320 0.001 0.000 0.287 238 K C -0.315 176.219 176.600 -0.111 0.000 1.062 238 K CA -0.099 56.118 56.287 -0.116 0.000 0.934 238 K CB 0.488 32.899 32.500 -0.148 0.000 1.027 238 K HN 0.501 nan 8.250 nan 0.000 0.478 239 I N 4.486 124.991 120.570 -0.109 0.000 2.297 239 I HA 0.053 4.223 4.170 0.001 0.000 0.291 239 I C 0.687 176.737 176.117 -0.112 0.000 1.033 239 I CA 0.149 61.400 61.300 -0.083 0.000 1.253 239 I CB 0.528 38.491 38.000 -0.061 0.000 1.396 239 I HN 0.780 nan 8.210 nan 0.000 0.476 240 E N 4.436 124.567 120.200 -0.115 0.000 2.862 240 E HA 0.157 4.508 4.350 0.001 0.000 0.204 240 E C -0.468 176.153 176.600 0.035 0.000 0.966 240 E CA -0.464 55.851 56.400 -0.141 0.000 1.257 240 E CB 0.426 29.860 29.700 -0.445 0.000 1.053 240 E HN 0.648 nan 8.360 nan 0.000 0.487 241 N N -0.610 118.142 118.700 0.086 0.000 2.853 241 N HA 0.097 4.837 4.740 0.001 0.000 0.258 241 N C 0.271 175.843 175.510 0.103 0.000 1.444 241 N CA -0.750 52.383 53.050 0.138 0.000 0.837 241 N CB 0.681 39.295 38.487 0.211 0.000 1.489 241 N HN -0.091 nan 8.380 nan 0.000 0.529 242 H N -0.367 118.718 119.070 0.025 0.000 2.289 242 H HA -0.184 4.372 4.556 0.001 0.000 0.296 242 H C 1.633 176.968 175.328 0.012 0.000 1.091 242 H CA 3.281 59.335 56.048 0.010 0.000 1.274 242 H CB 0.260 30.023 29.762 0.002 0.000 1.364 242 H HN 0.741 nan 8.280 nan 0.000 0.490 243 Q N -1.216 118.658 119.800 0.123 0.000 2.230 243 Q HA -0.014 4.327 4.340 0.001 0.000 0.202 243 Q C 2.538 178.547 176.000 0.015 0.000 0.963 243 Q CA 0.990 56.827 55.803 0.057 0.000 0.866 243 Q CB -0.253 28.533 28.738 0.080 0.000 0.931 243 Q HN 0.477 nan 8.270 nan 0.000 0.452 244 G N 1.662 110.479 108.800 0.028 0.000 2.476 244 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 244 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 244 G C 1.529 176.412 174.900 -0.028 0.000 1.164 244 G CA 1.216 46.321 45.100 0.009 0.000 0.768 244 G HN 0.252 nan 8.290 nan 0.000 0.560 245 V N 0.368 120.247 119.914 -0.059 0.000 2.343 245 V HA -0.227 3.893 4.120 0.001 0.000 0.247 245 V C 2.745 178.779 176.094 -0.100 0.000 1.051 245 V CA 2.277 64.523 62.300 -0.091 0.000 1.036 245 V CB -0.523 31.220 31.823 -0.133 0.000 0.654 245 V HN 0.479 nan 8.190 nan 0.000 0.451 246 Q N 0.169 119.896 119.800 -0.123 0.000 2.119 246 Q HA -0.149 4.191 4.340 0.001 0.000 0.201 246 Q C 1.254 177.225 176.000 -0.047 0.000 0.972 246 Q CA 1.380 57.125 55.803 -0.097 0.000 0.847 246 Q CB 0.036 28.720 28.738 -0.090 0.000 0.903 246 Q HN 0.611 nan 8.270 nan 0.000 0.433 247 N N 0.515 119.197 118.700 -0.031 0.000 2.320 247 N HA 0.011 4.751 4.740 0.001 0.000 0.237 247 N C 0.883 176.382 175.510 -0.017 0.000 1.129 247 N CA 0.033 53.073 53.050 -0.016 0.000 0.854 247 N CB 0.457 38.943 38.487 -0.002 0.000 1.083 247 N HN 0.246 nan 8.380 nan 0.000 0.504 248 I N 1.420 121.974 120.570 -0.027 0.000 2.208 248 I HA -0.255 3.915 4.170 0.001 0.000 0.245 248 I C 1.450 177.555 176.117 -0.020 0.000 1.097 248 I CA 1.673 62.958 61.300 -0.025 0.000 1.363 248 I CB 0.027 38.007 38.000 -0.033 0.000 1.051 248 I HN 0.027 nan 8.210 nan 0.000 0.413 249 D N -0.058 120.330 120.400 -0.020 0.000 2.097 249 D HA -0.165 4.475 4.640 0.001 0.000 0.195 249 D C 2.437 178.729 176.300 -0.013 0.000 0.989 249 D CA 1.959 55.948 54.000 -0.017 0.000 0.827 249 D CB -0.410 40.379 40.800 -0.019 0.000 0.966 249 D HN 0.522 nan 8.370 nan 0.000 0.456 250 S N 0.379 116.072 115.700 -0.011 0.000 2.383 250 S HA -0.075 4.395 4.470 0.001 0.000 0.227 250 S C 2.318 176.915 174.600 -0.004 0.000 1.026 250 S CA 0.371 58.567 58.200 -0.007 0.000 0.981 250 S CB -0.582 62.615 63.200 -0.005 0.000 0.818 250 S HN 0.212 nan 8.310 nan 0.000 0.472 251 I N 1.658 122.226 120.570 -0.004 0.000 2.179 251 I HA -0.143 4.027 4.170 0.001 0.000 0.242 251 I C 2.431 178.547 176.117 -0.003 0.000 1.088 251 I CA 1.396 62.695 61.300 -0.001 0.000 1.357 251 I CB -0.391 37.608 38.000 -0.002 0.000 1.051 251 I HN 0.274 nan 8.210 nan 0.000 0.409 252 I N 0.408 120.973 120.570 -0.007 0.000 2.264 252 I HA -0.302 3.868 4.170 0.001 0.000 0.248 252 I C 2.550 178.665 176.117 -0.004 0.000 1.111 252 I CA 1.347 62.643 61.300 -0.007 0.000 1.382 252 I CB -0.371 37.622 38.000 -0.011 0.000 1.060 252 I HN 0.265 nan 8.210 nan 0.000 0.418 253 E N 1.194 121.391 120.200 -0.005 0.000 2.085 253 E HA -0.239 4.112 4.350 0.001 0.000 0.194 253 E C 2.030 178.630 176.600 0.000 0.000 0.994 253 E CA 1.466 57.864 56.400 -0.004 0.000 0.801 253 E CB 0.052 29.749 29.700 -0.006 0.000 0.743 253 E HN 0.317 nan 8.360 nan 0.000 0.453 254 E N 0.208 120.409 120.200 0.002 0.000 2.230 254 E HA 0.004 4.354 4.350 0.001 0.000 0.192 254 E C 0.954 177.559 176.600 0.008 0.000 0.987 254 E CA 0.661 57.064 56.400 0.006 0.000 0.841 254 E CB -0.149 29.555 29.700 0.007 0.000 0.783 254 E HN 0.286 nan 8.360 nan 0.000 0.481 255 S N 0.368 116.073 115.700 0.008 0.000 2.681 255 S HA 0.206 4.676 4.470 0.001 0.000 0.270 255 S C 0.572 175.181 174.600 0.014 0.000 1.209 255 S CA -0.635 57.573 58.200 0.013 0.000 0.988 255 S CB 1.312 64.519 63.200 0.011 0.000 1.006 255 S HN -0.152 nan 8.310 nan 0.000 0.558 256 D N 0.047 120.460 120.400 0.021 0.000 2.369 256 D HA 0.352 4.993 4.640 0.001 0.000 0.211 256 D C 0.704 177.018 176.300 0.023 0.000 1.077 256 D CA 0.622 54.636 54.000 0.023 0.000 0.842 256 D CB 0.667 41.484 40.800 0.030 0.000 0.947 256 D HN 0.799 nan 8.370 nan 0.000 0.509 257 G N 0.242 109.052 108.800 0.017 0.000 2.313 257 G HA2 0.323 4.283 3.960 0.001 0.000 0.296 257 G HA3 0.323 4.283 3.960 0.001 0.000 0.296 257 G C -1.933 172.959 174.900 -0.013 0.000 1.356 257 G CA -0.699 44.404 45.100 0.005 0.000 0.833 257 G HN -0.065 nan 8.290 nan 0.000 0.552 258 I N 0.505 121.051 120.570 -0.040 0.000 2.730 258 I HA 0.567 4.738 4.170 0.001 0.000 0.298 258 I C -0.286 175.761 176.117 -0.117 0.000 1.089 258 I CA -0.729 60.533 61.300 -0.064 0.000 1.041 258 I CB 2.023 39.993 38.000 -0.048 0.000 1.235 258 I HN 0.692 nan 8.210 nan 0.000 0.423 259 M N 5.380 124.888 119.600 -0.153 0.000 2.294 259 M HA 0.435 4.916 4.480 0.001 0.000 0.335 259 M C -1.207 175.007 176.300 -0.144 0.000 1.079 259 M CA -0.744 54.435 55.300 -0.200 0.000 0.982 259 M CB 1.691 34.098 32.600 -0.322 0.000 1.651 259 M HN 0.272 nan 8.290 nan 0.000 0.437 260 V N 5.162 125.003 119.914 -0.121 0.000 2.326 260 V HA 0.226 4.347 4.120 0.001 0.000 0.249 260 V C 0.597 176.627 176.094 -0.105 0.000 1.114 260 V CA -0.338 61.906 62.300 -0.094 0.000 1.028 260 V CB -0.264 31.519 31.823 -0.066 0.000 1.170 260 V HN 0.858 nan 8.190 nan 0.000 0.494 261 A N 5.649 128.396 122.820 -0.122 0.000 3.004 261 A HA 0.329 4.650 4.320 0.001 0.000 0.286 261 A C 1.461 178.981 177.584 -0.106 0.000 1.632 261 A CA -0.376 51.580 52.037 -0.136 0.000 1.339 261 A CB -0.345 18.537 19.000 -0.197 0.000 1.136 261 A HN 0.819 nan 8.150 nan 0.000 0.577 262 R N 1.236 121.692 120.500 -0.073 0.000 2.189 262 R HA -0.090 4.251 4.340 0.001 0.000 0.223 262 R C 2.221 178.500 176.300 -0.034 0.000 1.092 262 R CA 1.127 57.199 56.100 -0.048 0.000 0.989 262 R CB -0.010 30.269 30.300 -0.035 0.000 0.876 262 R HN 0.685 nan 8.270 nan 0.000 0.457 263 G N 1.569 110.350 108.800 -0.032 0.000 2.511 263 G HA2 -0.266 3.695 3.960 0.001 0.000 0.216 263 G HA3 -0.266 3.695 3.960 0.001 0.000 0.216 263 G C 0.998 175.898 174.900 -0.000 0.000 1.218 263 G CA 0.946 46.042 45.100 -0.007 0.000 0.788 263 G HN 0.199 nan 8.290 nan 0.000 0.560 264 D N 0.100 120.484 120.400 -0.026 0.000 2.183 264 D HA -0.016 4.625 4.640 0.001 0.000 0.203 264 D C 2.534 178.839 176.300 0.008 0.000 0.969 264 D CA 0.172 54.176 54.000 0.007 0.000 0.842 264 D CB -0.021 40.732 40.800 -0.078 0.000 0.957 264 D HN 0.188 nan 8.370 nan 0.000 0.484 265 L N 0.836 122.038 121.223 -0.036 0.000 2.042 265 L HA -0.121 4.220 4.340 0.001 0.000 0.210 265 L C 2.269 179.135 176.870 -0.008 0.000 1.076 265 L CA 1.500 56.329 54.840 -0.019 0.000 0.749 265 L CB -0.454 41.582 42.059 -0.039 0.000 0.893 265 L HN 0.058 nan 8.230 nan 0.000 0.432 266 G N -1.751 107.042 108.800 -0.012 0.000 2.679 266 G HA2 -0.057 3.904 3.960 0.001 0.000 0.212 266 G HA3 -0.057 3.904 3.960 0.001 0.000 0.212 266 G C 1.292 176.181 174.900 -0.019 0.000 1.137 266 G CA 0.755 45.849 45.100 -0.010 0.000 0.787 266 G HN 0.352 nan 8.290 nan 0.000 0.534 267 V N -0.617 119.279 119.914 -0.031 0.000 2.922 267 V HA 0.127 4.248 4.120 0.001 0.000 0.242 267 V C 2.307 178.306 176.094 -0.158 0.000 1.094 267 V CA 0.972 63.210 62.300 -0.103 0.000 1.106 267 V CB 0.236 32.007 31.823 -0.087 0.000 0.799 267 V HN 0.178 nan 8.190 nan 0.000 0.474 268 E N 0.986 121.148 120.200 -0.062 0.000 2.107 268 E HA 0.052 4.403 4.350 0.001 0.000 0.191 268 E C 0.814 177.410 176.600 -0.006 0.000 0.982 268 E CA 0.779 57.161 56.400 -0.030 0.000 0.809 268 E CB 0.046 29.782 29.700 0.059 0.000 0.756 268 E HN 0.807 nan 8.360 nan 0.000 0.459 269 I N -3.538 117.040 120.570 0.013 0.000 2.910 269 I HA 0.555 4.726 4.170 0.001 0.000 0.310 269 I C -2.436 173.685 176.117 0.008 0.000 1.043 269 I CA -3.073 58.253 61.300 0.043 0.000 1.053 269 I CB 2.027 40.072 38.000 0.075 0.000 1.242 269 I HN -0.323 nan 8.210 nan 0.000 0.452 270 P HA 0.075 nan 4.420 nan 0.000 0.264 270 P C 0.370 177.675 177.300 0.008 0.000 1.193 270 P CA 0.138 63.246 63.100 0.012 0.000 0.763 270 P CB 1.063 32.776 31.700 0.022 0.000 0.810 271 A N 4.783 127.606 122.820 0.006 0.000 1.948 271 A HA -0.236 4.085 4.320 0.001 0.000 0.220 271 A C 1.878 179.464 177.584 0.003 0.000 1.177 271 A CA 1.773 53.812 52.037 0.003 0.000 0.636 271 A CB -0.943 18.060 19.000 0.005 0.000 0.815 271 A HN 0.670 nan 8.150 nan 0.000 0.449 272 E N 0.176 120.379 120.200 0.006 0.000 2.268 272 E HA -0.182 4.168 4.350 0.001 0.000 0.195 272 E C 1.113 177.715 176.600 0.003 0.000 0.995 272 E CA 1.122 57.525 56.400 0.004 0.000 0.836 272 E CB -0.356 29.347 29.700 0.006 0.000 0.763 272 E HN 0.521 nan 8.360 nan 0.000 0.491 273 K N 1.003 121.406 120.400 0.004 0.000 2.439 273 K HA 0.048 4.368 4.320 0.001 0.000 0.197 273 K C 2.145 178.741 176.600 -0.006 0.000 1.041 273 K CA 0.497 56.785 56.287 0.001 0.000 0.970 273 K CB 0.016 32.521 32.500 0.008 0.000 0.773 273 K HN 0.075 nan 8.250 nan 0.000 0.479 274 V N 1.125 121.035 119.914 -0.006 0.000 2.515 274 V HA -0.183 3.938 4.120 0.001 0.000 0.250 274 V C 2.385 178.471 176.094 -0.012 0.000 1.058 274 V CA 1.165 63.458 62.300 -0.012 0.000 1.064 274 V CB -0.418 31.398 31.823 -0.012 0.000 0.675 274 V HN -0.023 nan 8.190 nan 0.000 0.461 275 V N -0.262 119.648 119.914 -0.007 0.000 2.343 275 V HA -0.208 3.912 4.120 0.001 0.000 0.247 275 V C 2.392 178.483 176.094 -0.006 0.000 1.051 275 V CA 1.919 64.217 62.300 -0.003 0.000 1.036 275 V CB -0.387 31.436 31.823 0.001 0.000 0.654 275 V HN 0.424 nan 8.190 nan 0.000 0.451 276 V N 0.229 120.137 119.914 -0.009 0.000 2.379 276 V HA -0.180 3.941 4.120 0.001 0.000 0.245 276 V C 2.702 178.785 176.094 -0.019 0.000 1.044 276 V CA 1.785 64.077 62.300 -0.014 0.000 1.036 276 V CB -1.090 30.724 31.823 -0.014 0.000 0.664 276 V HN 0.538 nan 8.190 nan 0.000 0.453 277 A N -0.456 122.350 122.820 -0.023 0.000 1.908 277 A HA -0.329 3.992 4.320 0.001 0.000 0.218 277 A C 2.267 179.835 177.584 -0.027 0.000 1.181 277 A CA 2.230 54.249 52.037 -0.030 0.000 0.627 277 A CB -0.589 18.390 19.000 -0.036 0.000 0.818 277 A HN 0.614 nan 8.150 nan 0.000 0.445 278 Q N -0.224 119.563 119.800 -0.021 0.000 2.096 278 Q HA -0.236 4.104 4.340 0.001 0.000 0.204 278 Q C 1.982 177.978 176.000 -0.007 0.000 0.982 278 Q CA 2.064 57.858 55.803 -0.016 0.000 0.850 278 Q CB -0.141 28.591 28.738 -0.011 0.000 0.901 278 Q HN 0.689 nan 8.270 nan 0.000 0.422 279 K N 0.079 120.475 120.400 -0.006 0.000 2.025 279 K HA -0.105 4.216 4.320 0.001 0.000 0.207 279 K C 2.114 178.708 176.600 -0.009 0.000 1.049 279 K CA 1.505 57.790 56.287 -0.003 0.000 0.933 279 K CB -0.123 32.372 32.500 -0.008 0.000 0.714 279 K HN 0.258 nan 8.250 nan 0.000 0.438 280 I N 1.304 121.864 120.570 -0.017 0.000 2.127 280 I HA -0.327 3.843 4.170 0.001 0.000 0.241 280 I C 2.183 178.290 176.117 -0.017 0.000 1.075 280 I CA 1.424 62.712 61.300 -0.021 0.000 1.334 280 I CB -0.352 37.631 38.000 -0.028 0.000 1.040 280 I HN 0.129 nan 8.210 nan 0.000 0.405 281 L N 0.135 121.346 121.223 -0.020 0.000 2.056 281 L HA -0.179 4.161 4.340 0.001 0.000 0.207 281 L C 2.540 179.404 176.870 -0.010 0.000 1.078 281 L CA 1.363 56.191 54.840 -0.021 0.000 0.749 281 L CB -0.574 41.466 42.059 -0.031 0.000 0.901 281 L HN 0.240 nan 8.230 nan 0.000 0.433 282 I N -0.421 120.150 120.570 0.001 0.000 2.226 282 I HA -0.250 3.920 4.170 0.001 0.000 0.245 282 I C 2.649 178.792 176.117 0.043 0.000 1.100 282 I CA 1.167 62.481 61.300 0.023 0.000 1.374 282 I CB -0.203 37.820 38.000 0.039 0.000 1.057 282 I HN 0.176 nan 8.210 nan 0.000 0.413 283 S N 0.491 116.210 115.700 0.032 0.000 2.368 283 S HA -0.157 4.313 4.470 0.001 0.000 0.224 283 S C 1.953 176.566 174.600 0.022 0.000 1.029 283 S CA 1.196 59.416 58.200 0.033 0.000 0.988 283 S CB -0.141 63.058 63.200 -0.003 0.000 0.838 283 S HN 0.350 nan 8.310 nan 0.000 0.462 284 K N 0.310 120.713 120.400 0.005 0.000 2.097 284 K HA -0.052 4.269 4.320 0.001 0.000 0.206 284 K C 2.290 178.889 176.600 -0.001 0.000 1.049 284 K CA 1.298 57.583 56.287 -0.003 0.000 0.933 284 K CB -0.316 32.177 32.500 -0.012 0.000 0.717 284 K HN 0.355 nan 8.250 nan 0.000 0.442 285 C N 0.861 120.162 119.300 0.001 0.000 2.446 285 C HA -0.049 4.411 4.460 0.001 0.000 0.277 285 C C 2.179 177.168 174.990 -0.001 0.000 1.275 285 C CA 0.599 59.616 59.018 -0.002 0.000 1.727 285 C CB -1.207 26.530 27.740 -0.005 0.000 2.010 285 C HN 0.544 nan 8.230 nan 0.000 0.486 286 N N 0.710 119.424 118.700 0.023 0.000 2.094 286 N HA -0.151 4.590 4.740 0.001 0.000 0.191 286 N C 1.535 177.040 175.510 -0.008 0.000 1.023 286 N CA 1.390 54.460 53.050 0.033 0.000 0.857 286 N CB -0.124 38.459 38.487 0.159 0.000 1.013 286 N HN 0.325 nan 8.380 nan 0.000 0.426 287 V N 0.950 120.864 119.914 -0.000 0.000 2.453 287 V HA -0.095 4.025 4.120 0.001 0.000 0.247 287 V C 2.173 178.249 176.094 -0.030 0.000 1.048 287 V CA 1.628 63.916 62.300 -0.020 0.000 1.049 287 V CB -0.529 31.290 31.823 -0.006 0.000 0.672 287 V HN 0.337 nan 8.190 nan 0.000 0.457 288 A N -0.474 122.334 122.820 -0.019 0.000 2.067 288 A HA 0.324 4.645 4.320 0.001 0.000 0.217 288 A C 1.978 179.550 177.584 -0.020 0.000 1.156 288 A CA 1.166 53.194 52.037 -0.014 0.000 0.683 288 A CB -0.468 18.527 19.000 -0.008 0.000 0.808 288 A HN 1.264 nan 8.150 nan 0.000 0.455 289 G N -0.799 107.978 108.800 -0.039 0.000 2.149 289 G HA2 -0.216 3.744 3.960 0.001 0.000 0.235 289 G HA3 -0.216 3.744 3.960 0.001 0.000 0.235 289 G C -0.075 174.813 174.900 -0.020 0.000 1.018 289 G CA 0.414 45.487 45.100 -0.045 0.000 0.728 289 G HN 0.571 nan 8.290 nan 0.000 0.508 290 K N 0.995 121.386 120.400 -0.016 0.000 2.221 290 K HA 0.496 4.816 4.320 0.001 0.000 0.258 290 K C -2.410 174.185 176.600 -0.009 0.000 0.944 290 K CA -2.154 54.130 56.287 -0.006 0.000 0.823 290 K CB 2.500 34.998 32.500 -0.003 0.000 1.113 290 K HN 0.003 nan 8.250 nan 0.000 0.431 291 P HA -0.066 nan 4.420 nan 0.000 0.265 291 P C -0.724 176.566 177.300 -0.018 0.000 1.187 291 P CA -0.125 62.971 63.100 -0.006 0.000 0.766 291 P CB 0.757 32.464 31.700 0.011 0.000 0.820 292 V N 4.613 124.512 119.914 -0.025 0.000 2.789 292 V HA 0.542 4.662 4.120 0.001 0.000 0.311 292 V C -0.648 175.413 176.094 -0.054 0.000 1.073 292 V CA -1.005 61.271 62.300 -0.040 0.000 0.921 292 V CB 1.839 33.648 31.823 -0.023 0.000 1.009 292 V HN 0.303 nan 8.190 nan 0.000 0.426 293 I N 5.749 126.264 120.570 -0.093 0.000 2.465 293 I HA 0.456 4.626 4.170 0.001 0.000 0.291 293 I C -0.401 175.654 176.117 -0.102 0.000 1.014 293 I CA -0.401 60.831 61.300 -0.113 0.000 1.093 293 I CB 1.756 39.628 38.000 -0.214 0.000 1.267 293 I HN 0.631 nan 8.210 nan 0.000 0.431 294 C N 6.174 125.431 119.300 -0.072 0.000 2.307 294 C HA 0.877 5.337 4.460 0.001 0.000 0.340 294 C C 0.417 175.368 174.990 -0.066 0.000 1.275 294 C CA -0.068 58.914 59.018 -0.061 0.000 1.811 294 C CB -0.515 27.204 27.740 -0.036 0.000 2.372 294 C HN 0.870 nan 8.230 nan 0.000 0.531 295 A N 4.571 127.349 122.820 -0.071 0.000 2.454 295 A HA 0.917 5.237 4.320 0.001 0.000 0.302 295 A C -0.163 177.396 177.584 -0.042 0.000 1.079 295 A CA -0.152 51.848 52.037 -0.063 0.000 0.731 295 A CB 1.037 19.980 19.000 -0.095 0.000 1.299 295 A HN 1.410 nan 8.150 nan 0.000 0.413 296 T N 1.431 115.971 114.554 -0.025 0.000 0.575 296 T HA -0.083 4.267 4.350 0.001 0.000 0.770 296 T C -0.006 174.688 174.700 -0.010 0.000 0.992 296 T CA 0.634 62.726 62.100 -0.012 0.000 4.059 296 T CB -1.335 67.523 68.868 -0.015 0.000 2.293 296 T HN 1.540 nan 8.240 nan 0.000 0.396 297 Q N 0.158 119.956 119.800 -0.004 0.000 2.503 297 Q HA -0.246 4.094 4.340 0.001 0.000 0.267 297 Q C 1.412 177.405 176.000 -0.012 0.000 1.030 297 Q CA 1.369 57.169 55.803 -0.004 0.000 1.041 297 Q CB -1.168 27.571 28.738 0.000 0.000 1.406 297 Q HN 0.823 nan 8.270 nan 0.000 0.524 298 M N -0.481 119.111 119.600 -0.014 0.000 2.132 298 M HA -0.081 4.399 4.480 0.001 0.000 0.263 298 M C 1.080 177.364 176.300 -0.026 0.000 1.065 298 M CA 1.514 56.803 55.300 -0.018 0.000 1.122 298 M CB 0.254 32.844 32.600 -0.016 0.000 1.365 298 M HN 0.264 nan 8.290 nan 0.000 0.411 299 L N -0.676 120.529 121.223 -0.031 0.000 3.193 299 L HA 0.167 4.508 4.340 0.001 0.000 0.305 299 L C 1.113 177.948 176.870 -0.059 0.000 1.299 299 L CA -0.357 54.451 54.840 -0.054 0.000 0.904 299 L CB 0.298 42.322 42.059 -0.057 0.000 1.331 299 L HN 0.074 nan 8.230 nan 0.000 0.588 300 E N 1.356 121.532 120.200 -0.040 0.000 2.097 300 E HA -0.256 4.094 4.350 0.001 0.000 0.196 300 E C 2.118 178.692 176.600 -0.043 0.000 1.000 300 E CA 2.195 58.575 56.400 -0.033 0.000 0.804 300 E CB 0.192 29.893 29.700 0.002 0.000 0.740 300 E HN 0.522 nan 8.360 nan 0.000 0.454 301 S N -0.515 115.174 115.700 -0.019 0.000 2.474 301 S HA -0.091 4.379 4.470 0.001 0.000 0.235 301 S C 1.800 176.380 174.600 -0.033 0.000 0.997 301 S CA 0.954 59.168 58.200 0.024 0.000 0.949 301 S CB -0.231 62.980 63.200 0.017 0.000 0.766 301 S HN 0.293 nan 8.310 nan 0.000 0.517 302 M N 1.572 121.113 119.600 -0.099 0.000 2.618 302 M HA 0.037 4.518 4.480 0.001 0.000 0.240 302 M C 1.310 177.560 176.300 -0.083 0.000 1.123 302 M CA 0.587 55.822 55.300 -0.108 0.000 1.060 302 M CB -0.711 31.810 32.600 -0.132 0.000 1.535 302 M HN 0.376 nan 8.290 nan 0.000 0.507 303 T N -0.504 113.895 114.554 -0.259 0.000 2.962 303 T HA -0.126 4.224 4.350 0.001 0.000 0.270 303 T C 0.930 175.257 174.700 -0.621 0.000 1.088 303 T CA 1.340 63.122 62.100 -0.530 0.000 1.127 303 T CB -0.128 68.190 68.868 -0.917 0.000 0.883 303 T HN 0.508 nan 8.240 nan 0.000 0.493 304 Y N -0.078 120.306 120.300 0.140 0.000 2.494 304 Y HA 0.375 4.926 4.550 0.001 0.000 0.271 304 Y C 0.821 176.863 175.900 0.237 0.000 1.113 304 Y CA -0.956 57.244 58.100 0.167 0.000 1.240 304 Y CB 0.379 38.887 38.460 0.080 0.000 1.268 304 Y HN 0.068 nan 8.280 nan 0.000 0.510 305 N N 2.758 121.560 118.700 0.170 0.000 2.370 305 N HA 0.180 4.921 4.740 0.001 0.000 0.303 305 N C -2.233 172.954 175.510 -0.538 0.000 1.103 305 N CA -1.861 51.143 53.050 -0.076 0.000 0.848 305 N CB 1.661 40.113 38.487 -0.058 0.000 1.235 305 N HN -0.173 nan 8.380 nan 0.000 0.496 306 P HA -0.052 nan 4.420 nan 0.000 0.236 306 P C -0.653 176.406 177.300 -0.402 0.000 1.177 306 P CA 1.041 63.568 63.100 -0.955 0.000 0.773 306 P CB 0.309 31.608 31.700 -0.669 0.000 0.878 307 R N -0.814 119.476 120.500 -0.350 0.000 2.707 307 R HA 0.605 4.946 4.340 0.001 0.000 0.272 307 R C -3.269 172.792 176.300 -0.398 0.000 1.011 307 R CA -2.233 53.594 56.100 -0.455 0.000 0.893 307 R CB 0.613 30.766 30.300 -0.244 0.000 1.233 307 R HN -0.212 nan 8.270 nan 0.000 0.464 308 P HA 0.125 nan 4.420 nan 0.000 0.281 308 P C -0.203 176.989 177.300 -0.179 0.000 1.281 308 P CA -0.262 62.656 63.100 -0.304 0.000 0.811 308 P CB 0.952 32.449 31.700 -0.339 0.000 1.154 309 T N -1.520 112.967 114.554 -0.111 0.000 2.770 309 T HA 0.228 4.578 4.350 0.001 0.000 0.281 309 T C 1.451 176.119 174.700 -0.053 0.000 0.981 309 T CA -0.547 61.514 62.100 -0.065 0.000 0.955 309 T CB 0.408 69.252 68.868 -0.039 0.000 1.060 309 T HN 0.184 nan 8.240 nan 0.000 0.531 310 R N 0.285 120.767 120.500 -0.030 0.000 2.119 310 R HA 0.139 4.479 4.340 0.001 0.000 0.222 310 R C 2.665 178.959 176.300 -0.010 0.000 1.088 310 R CA 1.261 57.352 56.100 -0.016 0.000 0.984 310 R CB -1.680 28.616 30.300 -0.006 0.000 0.884 310 R HN 0.815 nan 8.270 nan 0.000 0.447 311 A N 1.568 124.381 122.820 -0.012 0.000 1.902 311 A HA -0.168 4.152 4.320 0.001 0.000 0.217 311 A C 2.028 179.605 177.584 -0.011 0.000 1.181 311 A CA 1.368 53.401 52.037 -0.007 0.000 0.623 311 A CB -0.290 18.706 19.000 -0.007 0.000 0.818 311 A HN 0.340 nan 8.150 nan 0.000 0.443 312 E N -0.429 119.756 120.200 -0.025 0.000 2.072 312 E HA -0.110 4.240 4.350 0.001 0.000 0.191 312 E C 1.991 178.573 176.600 -0.029 0.000 0.985 312 E CA 1.239 57.619 56.400 -0.033 0.000 0.801 312 E CB -0.262 29.404 29.700 -0.056 0.000 0.750 312 E HN 0.375 nan 8.360 nan 0.000 0.452 313 V N 1.087 120.984 119.914 -0.029 0.000 2.287 313 V HA -0.295 3.825 4.120 0.001 0.000 0.248 313 V C 2.493 178.587 176.094 -0.000 0.000 1.053 313 V CA 1.994 64.289 62.300 -0.007 0.000 1.027 313 V CB -0.638 31.191 31.823 0.009 0.000 0.646 313 V HN 0.322 nan 8.190 nan 0.000 0.447 314 S N 0.080 115.785 115.700 0.009 0.000 2.359 314 S HA -0.311 4.159 4.470 0.001 0.000 0.224 314 S C 1.898 176.510 174.600 0.020 0.000 1.035 314 S CA 2.280 60.497 58.200 0.027 0.000 1.018 314 S CB -0.555 62.664 63.200 0.032 0.000 0.876 314 S HN 0.688 nan 8.310 nan 0.000 0.448 315 D N 0.243 120.646 120.400 0.006 0.000 2.123 315 D HA -0.094 4.546 4.640 0.001 0.000 0.196 315 D C 1.888 178.177 176.300 -0.018 0.000 0.992 315 D CA 1.562 55.562 54.000 -0.000 0.000 0.833 315 D CB -0.331 40.465 40.800 -0.006 0.000 0.954 315 D HN 0.341 nan 8.370 nan 0.000 0.455 316 V N 0.530 120.426 119.914 -0.030 0.000 2.358 316 V HA -0.166 3.954 4.120 0.001 0.000 0.246 316 V C 2.518 178.549 176.094 -0.105 0.000 1.047 316 V CA 1.723 63.993 62.300 -0.049 0.000 1.035 316 V CB -0.865 30.938 31.823 -0.033 0.000 0.658 316 V HN 0.324 nan 8.190 nan 0.000 0.452 317 A N 0.283 123.022 122.820 -0.134 0.000 1.897 317 A HA -0.166 4.154 4.320 0.001 0.000 0.215 317 A C 2.069 179.383 177.584 -0.449 0.000 1.181 317 A CA 1.653 53.493 52.037 -0.328 0.000 0.620 317 A CB -0.569 18.285 19.000 -0.243 0.000 0.821 317 A HN 0.571 nan 8.150 nan 0.000 0.443 318 N N 0.475 119.121 118.700 -0.090 0.000 2.309 318 N HA -0.070 4.671 4.740 0.001 0.000 0.182 318 N C 1.862 177.407 175.510 0.058 0.000 1.018 318 N CA 1.211 54.331 53.050 0.116 0.000 0.876 318 N CB -0.376 38.207 38.487 0.160 0.000 0.972 318 N HN 0.482 nan 8.380 nan 0.000 0.434 319 A N 0.984 123.793 122.820 -0.017 0.000 1.877 319 A HA -0.094 4.226 4.320 0.001 0.000 0.216 319 A C 2.508 180.088 177.584 -0.006 0.000 1.186 319 A CA 1.304 53.337 52.037 -0.006 0.000 0.620 319 A CB -0.822 18.163 19.000 -0.026 0.000 0.822 319 A HN 0.086 nan 8.150 nan 0.000 0.443 320 V N -0.908 118.949 119.914 -0.095 0.000 2.332 320 V HA -0.259 3.861 4.120 0.001 0.000 0.248 320 V C 2.349 178.466 176.094 0.037 0.000 1.055 320 V CA 2.096 64.337 62.300 -0.099 0.000 1.038 320 V CB -1.065 30.613 31.823 -0.242 0.000 0.651 320 V HN 0.534 nan 8.190 nan 0.000 0.450 321 F N 0.816 120.820 119.950 0.090 0.000 2.234 321 F HA -0.087 4.440 4.527 0.001 0.000 0.299 321 F C 2.227 178.089 175.800 0.103 0.000 1.087 321 F CA 1.038 59.099 58.000 0.101 0.000 1.340 321 F CB -1.310 37.724 39.000 0.057 0.000 1.031 321 F HN 0.262 nan 8.300 nan 0.000 0.500 322 N N -0.704 118.147 118.700 0.253 0.000 2.289 322 N HA -0.033 4.707 4.740 0.001 0.000 0.184 322 N C 1.483 177.123 175.510 0.217 0.000 1.016 322 N CA 0.885 54.031 53.050 0.160 0.000 0.872 322 N CB -0.177 38.370 38.487 0.100 0.000 0.973 322 N HN 0.401 nan 8.380 nan 0.000 0.433 323 G N -0.108 108.875 108.800 0.305 0.000 2.164 323 G HA2 -0.140 3.821 3.960 0.001 0.000 0.154 323 G HA3 -0.140 3.821 3.960 0.001 0.000 0.154 323 G C 0.015 175.004 174.900 0.147 0.000 1.014 323 G CA -0.115 45.226 45.100 0.402 0.000 0.683 323 G HN 0.472 nan 8.290 nan 0.000 0.500 324 A N 0.135 123.006 122.820 0.085 0.000 2.511 324 A HA 0.526 4.846 4.320 0.001 0.000 0.242 324 A C 1.069 178.651 177.584 -0.002 0.000 1.069 324 A CA 1.222 53.274 52.037 0.024 0.000 0.763 324 A CB 0.192 19.195 19.000 0.005 0.000 1.001 324 A HN 0.289 nan 8.150 nan 0.000 0.498 325 D N 0.208 120.600 120.400 -0.014 0.000 2.149 325 D HA 0.047 4.688 4.640 0.001 0.000 0.201 325 D C 0.054 176.349 176.300 -0.008 0.000 0.972 325 D CA 1.409 55.399 54.000 -0.018 0.000 0.835 325 D CB 0.055 40.846 40.800 -0.014 0.000 0.966 325 D HN 0.546 nan 8.370 nan 0.000 0.476 326 C N -0.018 119.274 119.300 -0.013 0.000 2.797 326 C HA 0.701 5.162 4.460 0.001 0.000 0.306 326 C C -0.420 174.558 174.990 -0.021 0.000 1.207 326 C CA -1.187 57.826 59.018 -0.009 0.000 1.507 326 C CB 1.560 29.298 27.740 -0.003 0.000 2.028 326 C HN 0.108 nan 8.230 nan 0.000 0.475 327 V N 0.510 120.418 119.914 -0.011 0.000 2.769 327 V HA 0.779 4.899 4.120 0.001 0.000 0.312 327 V C -0.630 175.463 176.094 -0.001 0.000 1.061 327 V CA -0.651 61.640 62.300 -0.015 0.000 0.931 327 V CB 1.757 33.571 31.823 -0.015 0.000 1.010 327 V HN 0.981 nan 8.190 nan 0.000 0.433 328 M N 3.615 123.211 119.600 -0.006 0.000 2.465 328 M HA 0.687 5.168 4.480 0.001 0.000 0.316 328 M C -1.886 174.426 176.300 0.019 0.000 1.121 328 M CA -0.725 54.583 55.300 0.014 0.000 0.934 328 M CB 2.158 34.754 32.600 -0.008 0.000 1.692 328 M HN 0.735 nan 8.290 nan 0.000 0.444 329 L N 2.657 123.903 121.223 0.039 0.000 2.313 329 L HA 0.483 4.823 4.340 0.001 0.000 0.283 329 L C 0.024 176.921 176.870 0.045 0.000 1.013 329 L CA -0.289 54.571 54.840 0.033 0.000 0.816 329 L CB 1.973 44.053 42.059 0.036 0.000 1.236 329 L HN 0.808 nan 8.230 nan 0.000 0.419 330 S N 1.479 117.199 115.700 0.032 0.000 2.755 330 S HA 0.112 4.583 4.470 0.001 0.000 0.165 330 S C 1.634 176.250 174.600 0.027 0.000 0.723 330 S CA 0.475 58.702 58.200 0.044 0.000 0.867 330 S CB -0.196 63.030 63.200 0.043 0.000 0.740 330 S HN 0.869 nan 8.310 nan 0.000 0.568 331 G N 1.075 109.878 108.800 0.005 0.000 2.471 331 G HA2 -0.117 3.844 3.960 0.001 0.000 0.219 331 G HA3 -0.117 3.844 3.960 0.001 0.000 0.219 331 G C 1.004 175.873 174.900 -0.052 0.000 1.125 331 G CA 0.705 45.791 45.100 -0.023 0.000 0.775 331 G HN 0.489 nan 8.290 nan 0.000 0.548 332 E N 0.249 120.421 120.200 -0.046 0.000 2.160 332 E HA -0.095 4.256 4.350 0.001 0.000 0.195 332 E C 2.725 179.314 176.600 -0.019 0.000 0.991 332 E CA 1.810 58.178 56.400 -0.054 0.000 0.810 332 E CB -0.142 29.540 29.700 -0.031 0.000 0.742 332 E HN 0.595 nan 8.360 nan 0.000 0.466 333 T N -2.679 111.879 114.554 0.006 0.000 3.018 333 T HA 0.347 4.698 4.350 0.001 0.000 0.246 333 T C 2.055 176.770 174.700 0.025 0.000 1.026 333 T CA 0.245 62.360 62.100 0.024 0.000 1.081 333 T CB -0.078 68.817 68.868 0.044 0.000 0.970 333 T HN 0.130 nan 8.240 nan 0.000 0.475 334 A N 3.391 126.226 122.820 0.026 0.000 1.858 334 A HA -0.041 4.279 4.320 0.001 0.000 0.216 334 A C 2.128 179.718 177.584 0.009 0.000 1.190 334 A CA 1.848 53.904 52.037 0.032 0.000 0.617 334 A CB -0.449 18.566 19.000 0.024 0.000 0.827 334 A HN 0.751 nan 8.150 nan 0.000 0.443 335 K N -1.447 118.941 120.400 -0.019 0.000 2.533 335 K HA 0.349 4.669 4.320 0.001 0.000 0.202 335 K C 0.577 177.150 176.600 -0.045 0.000 1.096 335 K CA 0.217 56.489 56.287 -0.026 0.000 1.056 335 K CB 0.092 32.573 32.500 -0.031 0.000 0.890 335 K HN 0.269 nan 8.250 nan 0.000 0.552 336 G N 1.238 110.000 108.800 -0.063 0.000 2.572 336 G HA2 0.108 4.069 3.960 0.001 0.000 0.261 336 G HA3 0.108 4.069 3.960 0.001 0.000 0.261 336 G C -0.060 174.791 174.900 -0.082 0.000 1.197 336 G CA -0.625 44.414 45.100 -0.101 0.000 0.870 336 G HN 0.144 nan 8.290 nan 0.000 0.548 337 K N -0.746 119.593 120.400 -0.102 0.000 2.365 337 K HA 0.057 4.378 4.320 0.001 0.000 0.197 337 K C -0.353 175.969 176.600 -0.464 0.000 1.042 337 K CA 0.760 56.891 56.287 -0.261 0.000 0.987 337 K CB 0.131 32.455 32.500 -0.293 0.000 0.779 337 K HN 0.540 nan 8.250 nan 0.000 0.484 338 Y N -0.051 120.237 120.300 -0.020 0.000 2.477 338 Y HA 0.168 4.718 4.550 0.001 0.000 0.340 338 Y C -1.998 173.905 175.900 0.006 0.000 0.987 338 Y CA -2.023 56.078 58.100 0.003 0.000 1.127 338 Y CB 0.917 39.383 38.460 0.010 0.000 1.139 338 Y HN 0.010 nan 8.280 nan 0.000 0.637 339 P HA -0.183 nan 4.420 nan 0.000 0.215 339 P C 0.798 178.151 177.300 0.088 0.000 1.157 339 P CA 1.688 64.830 63.100 0.070 0.000 0.868 339 P CB 0.564 32.287 31.700 0.038 0.000 0.788 340 N N 0.108 118.864 118.700 0.092 0.000 2.188 340 N HA -0.125 4.616 4.740 0.001 0.000 0.184 340 N C 1.719 177.293 175.510 0.108 0.000 1.018 340 N CA 1.163 54.265 53.050 0.086 0.000 0.858 340 N CB -0.589 37.941 38.487 0.072 0.000 0.989 340 N HN 0.244 nan 8.380 nan 0.000 0.426 341 E N 0.651 120.945 120.200 0.157 0.000 2.106 341 E HA -0.053 4.298 4.350 0.001 0.000 0.192 341 E C 1.967 178.700 176.600 0.222 0.000 0.984 341 E CA 0.240 56.752 56.400 0.186 0.000 0.806 341 E CB -0.378 29.451 29.700 0.215 0.000 0.750 341 E HN 0.048 nan 8.360 nan 0.000 0.458 342 V N 0.006 120.020 119.914 0.167 0.000 2.427 342 V HA -0.190 3.930 4.120 0.001 0.000 0.248 342 V C 1.897 178.067 176.094 0.125 0.000 1.051 342 V CA 1.305 63.682 62.300 0.128 0.000 1.048 342 V CB -0.016 31.846 31.823 0.066 0.000 0.666 342 V HN 0.139 nan 8.190 nan 0.000 0.456 343 V N -0.291 119.683 119.914 0.101 0.000 2.379 343 V HA -0.266 3.854 4.120 0.001 0.000 0.245 343 V C 2.428 178.566 176.094 0.074 0.000 1.044 343 V CA 2.272 64.618 62.300 0.078 0.000 1.036 343 V CB -0.749 31.111 31.823 0.063 0.000 0.664 343 V HN 0.571 nan 8.190 nan 0.000 0.453 344 Q N -1.246 118.597 119.800 0.071 0.000 2.084 344 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 344 Q C 2.190 178.182 176.000 -0.013 0.000 0.978 344 Q CA 2.146 57.958 55.803 0.016 0.000 0.844 344 Q CB -0.295 28.435 28.738 -0.014 0.000 0.898 344 Q HN 0.686 nan 8.270 nan 0.000 0.426 345 Y N 0.304 120.602 120.300 -0.002 0.000 2.097 345 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 345 Y C 2.388 178.279 175.900 -0.016 0.000 1.152 345 Y CA 1.870 59.962 58.100 -0.013 0.000 1.136 345 Y CB -0.225 38.223 38.460 -0.021 0.000 0.975 345 Y HN 0.144 nan 8.280 nan 0.000 0.498 346 M N -0.687 119.010 119.600 0.162 0.000 2.149 346 M HA -0.232 4.248 4.480 0.001 0.000 0.261 346 M C 2.227 178.549 176.300 0.037 0.000 1.064 346 M CA 1.955 57.302 55.300 0.079 0.000 1.102 346 M CB -0.165 32.469 32.600 0.057 0.000 1.369 346 M HN 0.277 nan 8.290 nan 0.000 0.408 347 A N 0.257 123.095 122.820 0.029 0.000 1.877 347 A HA -0.209 4.112 4.320 0.001 0.000 0.216 347 A C 2.168 179.744 177.584 -0.013 0.000 1.186 347 A CA 1.905 53.946 52.037 0.007 0.000 0.620 347 A CB -0.761 18.245 19.000 0.009 0.000 0.822 347 A HN 0.588 nan 8.150 nan 0.000 0.443 348 R N -0.503 119.981 120.500 -0.026 0.000 2.081 348 R HA -0.086 4.254 4.340 0.001 0.000 0.235 348 R C 1.940 178.224 176.300 -0.027 0.000 1.131 348 R CA 1.732 57.803 56.100 -0.048 0.000 0.960 348 R CB -0.375 29.857 30.300 -0.112 0.000 0.856 348 R HN 0.612 nan 8.270 nan 0.000 0.436 349 I N -0.479 120.092 120.570 0.001 0.000 2.286 349 I HA -0.315 3.855 4.170 0.001 0.000 0.245 349 I C 2.427 178.508 176.117 -0.060 0.000 1.104 349 I CA 0.751 62.046 61.300 -0.009 0.000 1.397 349 I CB -0.290 37.721 38.000 0.019 0.000 1.072 349 I HN 0.276 nan 8.210 nan 0.000 0.417 350 C N 0.663 119.929 119.300 -0.057 0.000 2.413 350 C HA -0.175 4.285 4.460 0.001 0.000 0.276 350 C C 2.777 177.714 174.990 -0.087 0.000 1.236 350 C CA 0.736 59.705 59.018 -0.083 0.000 1.735 350 C CB -0.964 26.745 27.740 -0.052 0.000 2.031 350 C HN 0.471 nan 8.230 nan 0.000 0.474 351 L N 0.407 121.590 121.223 -0.066 0.000 2.083 351 L HA -0.167 4.174 4.340 0.001 0.000 0.209 351 L C 2.657 179.490 176.870 -0.061 0.000 1.083 351 L CA 1.663 56.459 54.840 -0.073 0.000 0.752 351 L CB -0.479 41.546 42.059 -0.057 0.000 0.899 351 L HN 0.374 nan 8.230 nan 0.000 0.433 352 E N -0.059 120.113 120.200 -0.048 0.000 2.072 352 E HA -0.140 4.210 4.350 0.001 0.000 0.190 352 E C 2.074 178.666 176.600 -0.013 0.000 0.982 352 E CA 1.302 57.688 56.400 -0.024 0.000 0.803 352 E CB -0.065 29.627 29.700 -0.014 0.000 0.755 352 E HN 0.381 nan 8.360 nan 0.000 0.453 353 A N 0.569 123.331 122.820 -0.096 0.000 1.972 353 A HA -0.245 4.075 4.320 0.001 0.000 0.219 353 A C 2.178 179.735 177.584 -0.044 0.000 1.169 353 A CA 1.755 53.654 52.037 -0.231 0.000 0.635 353 A CB -0.635 17.997 19.000 -0.613 0.000 0.810 353 A HN 0.402 nan 8.150 nan 0.000 0.446 354 Q N -0.249 119.524 119.800 -0.045 0.000 2.167 354 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 354 Q C 2.073 178.109 176.000 0.060 0.000 0.970 354 Q CA 1.592 57.395 55.803 -0.001 0.000 0.855 354 Q CB -0.121 28.561 28.738 -0.093 0.000 0.911 354 Q HN 0.609 nan 8.270 nan 0.000 0.438 355 S N 0.068 115.798 115.700 0.050 0.000 2.399 355 S HA -0.104 4.367 4.470 0.001 0.000 0.231 355 S C 1.696 176.387 174.600 0.151 0.000 1.022 355 S CA 1.059 59.302 58.200 0.072 0.000 0.983 355 S CB -0.075 63.150 63.200 0.042 0.000 0.803 355 S HN 0.539 nan 8.310 nan 0.000 0.480 356 A N 0.066 123.028 122.820 0.238 0.000 2.238 356 A HA 0.373 4.693 4.320 0.001 0.000 0.210 356 A C 0.618 178.451 177.584 0.414 0.000 1.179 356 A CA -0.185 52.028 52.037 0.293 0.000 0.827 356 A CB -0.094 19.103 19.000 0.328 0.000 0.856 356 A HN 0.358 nan 8.150 nan 0.000 0.488 357 L N 0.640 122.118 121.223 0.425 0.000 2.426 357 L HA 0.246 4.587 4.340 0.001 0.000 0.271 357 L C -0.005 177.032 176.870 0.279 0.000 1.169 357 L CA -0.046 55.029 54.840 0.390 0.000 0.836 357 L CB 0.371 42.645 42.059 0.358 0.000 1.112 357 L HN 0.208 nan 8.230 nan 0.000 0.465 358 N N 2.608 121.393 118.700 0.140 0.000 2.949 358 N HA 0.097 4.838 4.740 0.001 0.000 0.243 358 N C 0.565 176.188 175.510 0.187 0.000 1.113 358 N CA -0.049 52.992 53.050 -0.015 0.000 0.980 358 N CB 0.494 38.725 38.487 -0.427 0.000 1.256 358 N HN 0.650 nan 8.380 nan 0.000 0.508 359 E N 0.553 120.925 120.200 0.286 0.000 2.153 359 E HA -0.212 4.138 4.350 0.001 0.000 0.194 359 E C 0.886 177.731 176.600 0.408 0.000 0.988 359 E CA 1.182 57.808 56.400 0.376 0.000 0.811 359 E CB -0.074 29.858 29.700 0.386 0.000 0.746 359 E HN 0.605 nan 8.360 nan 0.000 0.466 360 Y N -0.010 120.368 120.300 0.130 0.000 2.263 360 Y HA -0.151 4.399 4.550 0.000 0.000 0.292 360 Y C 1.917 177.815 175.900 -0.004 0.000 1.130 360 Y CA 0.903 58.898 58.100 -0.176 0.000 1.179 360 Y CB -0.100 38.135 38.460 -0.375 0.000 0.998 360 Y HN -0.137 nan 8.280 nan 0.000 0.532 361 V N -0.233 119.668 119.914 -0.022 0.000 2.427 361 V HA -0.269 3.852 4.120 0.001 0.000 0.248 361 V C 2.189 178.253 176.094 -0.051 0.000 1.051 361 V CA 1.997 64.224 62.300 -0.122 0.000 1.048 361 V CB -0.917 30.844 31.823 -0.104 0.000 0.666 361 V HN 0.462 nan 8.190 nan 0.000 0.456 362 F N -0.256 119.677 119.950 -0.028 0.000 2.095 362 F HA -0.267 4.261 4.527 0.001 0.000 0.298 362 F C 2.245 178.076 175.800 0.051 0.000 1.104 362 F CA 2.097 60.109 58.000 0.019 0.000 1.232 362 F CB -0.242 38.807 39.000 0.082 0.000 0.987 362 F HN 0.253 nan 8.300 nan 0.000 0.475 363 F N 1.628 121.694 119.950 0.193 0.000 2.069 363 F HA -0.293 4.234 4.527 0.000 0.000 0.298 363 F C 2.206 178.019 175.800 0.022 0.000 1.113 363 F CA 1.987 60.061 58.000 0.123 0.000 1.214 363 F CB -1.106 37.947 39.000 0.088 0.000 0.978 363 F HN -0.075 nan 8.300 nan 0.000 0.474 364 N N 0.233 118.605 118.700 -0.548 0.000 2.188 364 N HA -0.142 4.599 4.740 0.001 0.000 0.184 364 N C 2.017 177.328 175.510 -0.333 0.000 1.018 364 N CA 1.559 54.219 53.050 -0.651 0.000 0.858 364 N CB -0.558 37.564 38.487 -0.608 0.000 0.989 364 N HN 0.310 nan 8.380 nan 0.000 0.426 365 S N 1.268 116.849 115.700 -0.197 0.000 2.368 365 S HA -0.000 4.470 4.470 0.001 0.000 0.225 365 S C 2.145 176.701 174.600 -0.073 0.000 1.030 365 S CA 0.643 58.764 58.200 -0.131 0.000 0.999 365 S CB -0.107 63.008 63.200 -0.142 0.000 0.844 365 S HN 0.245 nan 8.310 nan 0.000 0.459 366 I N 1.265 121.830 120.570 -0.009 0.000 2.202 366 I HA -0.156 4.014 4.170 0.001 0.000 0.242 366 I C 2.568 178.706 176.117 0.034 0.000 1.091 366 I CA 1.068 62.373 61.300 0.008 0.000 1.368 366 I CB -0.238 37.759 38.000 -0.004 0.000 1.058 366 I HN 0.179 nan 8.210 nan 0.000 0.410 367 K N 1.021 121.464 120.400 0.071 0.000 2.034 367 K HA -0.294 4.027 4.320 0.001 0.000 0.214 367 K C 2.093 178.692 176.600 -0.001 0.000 1.051 367 K CA 1.931 58.270 56.287 0.088 0.000 0.931 367 K CB -0.066 32.278 32.500 -0.260 0.000 0.715 367 K HN 0.039 nan 8.250 nan 0.000 0.446 368 K N 0.444 120.799 120.400 -0.076 0.000 2.283 368 K HA -0.021 4.299 4.320 0.001 0.000 0.202 368 K C 1.582 178.166 176.600 -0.027 0.000 1.048 368 K CA 0.686 56.933 56.287 -0.066 0.000 0.948 368 K CB 0.133 32.576 32.500 -0.094 0.000 0.742 368 K HN 0.149 nan 8.250 nan 0.000 0.458 369 L N 0.741 121.958 121.223 -0.011 0.000 2.592 369 L HA 0.060 4.400 4.340 0.001 0.000 0.227 369 L C -0.010 176.880 176.870 0.034 0.000 1.127 369 L CA -0.184 54.658 54.840 0.003 0.000 0.884 369 L CB 0.148 42.202 42.059 -0.009 0.000 1.065 369 L HN 0.085 nan 8.230 nan 0.000 0.457 370 Q N 0.032 119.865 119.800 0.055 0.000 2.259 370 Q HA 0.118 4.458 4.340 0.001 0.000 0.249 370 Q C -0.201 175.854 176.000 0.093 0.000 0.914 370 Q CA -0.050 55.807 55.803 0.090 0.000 0.904 370 Q CB 0.832 29.650 28.738 0.134 0.000 1.213 370 Q HN 0.178 nan 8.270 nan 0.000 0.428 371 H N 2.785 121.867 119.070 0.020 0.000 2.803 371 H HA 0.207 4.763 4.556 0.001 0.000 0.330 371 H C -0.731 174.604 175.328 0.011 0.000 1.057 371 H CA -0.037 56.017 56.048 0.009 0.000 1.458 371 H CB 0.440 30.205 29.762 0.006 0.000 1.470 371 H HN 0.461 nan 8.280 nan 0.000 0.560 372 I N 8.148 128.401 120.570 -0.528 0.000 2.354 372 I HA 0.205 4.375 4.170 0.001 0.000 0.292 372 I C -1.807 173.958 176.117 -0.586 0.000 0.989 372 I CA -1.913 59.140 61.300 -0.412 0.000 1.188 372 I CB 1.711 39.595 38.000 -0.193 0.000 1.342 372 I HN 0.561 nan 8.210 nan 0.000 0.457 373 P HA 0.371 nan 4.420 nan 0.000 0.281 373 P C -0.855 176.362 177.300 -0.138 0.000 1.249 373 P CA -0.571 62.417 63.100 -0.186 0.000 0.810 373 P CB 0.893 32.533 31.700 -0.101 0.000 1.008 374 M N 0.471 120.030 119.600 -0.068 0.000 2.283 374 M HA 0.235 4.716 4.480 0.001 0.000 0.314 374 M C 1.001 177.294 176.300 -0.012 0.000 1.153 374 M CA -0.507 54.786 55.300 -0.012 0.000 1.084 374 M CB 0.618 33.224 32.600 0.010 0.000 1.468 374 M HN 0.407 nan 8.290 nan 0.000 0.474 375 S N 0.752 116.450 115.700 -0.003 0.000 2.579 375 S HA 0.302 4.773 4.470 0.001 0.000 0.275 375 S C 1.046 175.629 174.600 -0.028 0.000 1.345 375 S CA -0.291 57.887 58.200 -0.037 0.000 1.031 375 S CB 0.969 64.132 63.200 -0.061 0.000 0.892 375 S HN 0.751 nan 8.310 nan 0.000 0.529 376 A N 2.032 124.825 122.820 -0.044 0.000 1.917 376 A HA -0.221 4.100 4.320 0.001 0.000 0.219 376 A C 1.843 179.477 177.584 0.084 0.000 1.182 376 A CA 2.070 54.126 52.037 0.033 0.000 0.633 376 A CB -1.350 17.712 19.000 0.103 0.000 0.819 376 A HN 1.014 nan 8.150 nan 0.000 0.448 377 D N -0.456 119.988 120.400 0.073 0.000 2.144 377 D HA -0.180 4.461 4.640 0.001 0.000 0.200 377 D C 1.710 178.066 176.300 0.093 0.000 0.978 377 D CA 1.467 55.564 54.000 0.161 0.000 0.833 377 D CB -0.698 40.227 40.800 0.208 0.000 0.961 377 D HN 0.678 nan 8.370 nan 0.000 0.470 378 E N 0.529 120.768 120.200 0.065 0.000 2.072 378 E HA -0.088 4.262 4.350 0.001 0.000 0.191 378 E C 2.124 178.730 176.600 0.009 0.000 0.985 378 E CA 1.104 57.554 56.400 0.084 0.000 0.801 378 E CB -0.223 29.548 29.700 0.118 0.000 0.750 378 E HN 0.271 nan 8.360 nan 0.000 0.452 379 A N 0.456 123.274 122.820 -0.003 0.000 1.908 379 A HA -0.178 4.142 4.320 0.001 0.000 0.218 379 A C 2.424 179.980 177.584 -0.046 0.000 1.181 379 A CA 1.584 53.598 52.037 -0.038 0.000 0.627 379 A CB -0.842 18.149 19.000 -0.016 0.000 0.818 379 A HN 0.243 nan 8.150 nan 0.000 0.445 380 V N -0.836 119.074 119.914 -0.007 0.000 2.287 380 V HA -0.353 3.768 4.120 0.001 0.000 0.248 380 V C 2.683 178.754 176.094 -0.038 0.000 1.053 380 V CA 2.265 64.559 62.300 -0.011 0.000 1.027 380 V CB -0.945 30.892 31.823 0.025 0.000 0.646 380 V HN 0.737 nan 8.190 nan 0.000 0.447 381 C N -1.034 118.248 119.300 -0.030 0.000 2.440 381 C HA -0.108 4.352 4.460 0.001 0.000 0.278 381 C C 3.237 178.134 174.990 -0.156 0.000 1.295 381 C CA 1.340 60.337 59.018 -0.034 0.000 1.738 381 C CB -0.899 26.880 27.740 0.065 0.000 1.987 381 C HN 0.650 nan 8.230 nan 0.000 0.492 382 S N 0.780 116.273 115.700 -0.345 0.000 2.356 382 S HA -0.143 4.328 4.470 0.001 0.000 0.223 382 S C 2.008 176.522 174.600 -0.144 0.000 1.032 382 S CA 2.142 60.002 58.200 -0.566 0.000 1.005 382 S CB -0.244 62.563 63.200 -0.654 0.000 0.867 382 S HN 0.647 nan 8.310 nan 0.000 0.449 383 S N 1.306 116.952 115.700 -0.091 0.000 2.406 383 S HA 0.153 4.623 4.470 0.001 0.000 0.228 383 S C 2.181 176.761 174.600 -0.033 0.000 1.020 383 S CA 0.812 59.000 58.200 -0.020 0.000 0.965 383 S CB -0.555 62.630 63.200 -0.025 0.000 0.798 383 S HN 0.684 nan 8.310 nan 0.000 0.488 384 A N 1.380 124.161 122.820 -0.066 0.000 1.877 384 A HA -0.062 4.258 4.320 0.001 0.000 0.216 384 A C 2.316 179.834 177.584 -0.110 0.000 1.186 384 A CA 1.578 53.568 52.037 -0.078 0.000 0.620 384 A CB -0.960 17.997 19.000 -0.072 0.000 0.822 384 A HN 0.341 nan 8.150 nan 0.000 0.443 385 V N 1.362 121.185 119.914 -0.151 0.000 2.343 385 V HA -0.278 3.842 4.120 0.001 0.000 0.247 385 V C 2.512 178.428 176.094 -0.295 0.000 1.051 385 V CA 2.096 64.223 62.300 -0.288 0.000 1.036 385 V CB -1.039 30.548 31.823 -0.393 0.000 0.654 385 V HN 0.790 nan 8.190 nan 0.000 0.451 386 N N 0.279 118.903 118.700 -0.127 0.000 2.104 386 N HA -0.195 4.546 4.740 0.001 0.000 0.190 386 N C 1.913 177.484 175.510 0.100 0.000 1.024 386 N CA 1.976 55.113 53.050 0.146 0.000 0.853 386 N CB -0.019 38.643 38.487 0.291 0.000 1.008 386 N HN 0.465 nan 8.380 nan 0.000 0.424 387 S N 0.303 116.005 115.700 0.005 0.000 2.370 387 S HA -0.090 4.381 4.470 0.001 0.000 0.226 387 S C 2.146 176.705 174.600 -0.067 0.000 1.033 387 S CA 1.012 59.189 58.200 -0.037 0.000 1.011 387 S CB -0.335 62.821 63.200 -0.073 0.000 0.852 387 S HN 0.203 nan 8.310 nan 0.000 0.457 388 V N 0.558 120.399 119.914 -0.121 0.000 2.255 388 V HA -0.225 3.895 4.120 0.001 0.000 0.247 388 V C 1.983 177.962 176.094 -0.191 0.000 1.051 388 V CA 1.808 63.987 62.300 -0.201 0.000 1.018 388 V CB -0.821 30.799 31.823 -0.339 0.000 0.641 388 V HN 0.467 nan 8.190 nan 0.000 0.445 389 Y N 0.589 120.856 120.300 -0.055 0.000 2.181 389 Y HA -0.171 4.379 4.550 0.001 0.000 0.288 389 Y C 2.597 178.485 175.900 -0.020 0.000 1.146 389 Y CA 1.656 59.749 58.100 -0.012 0.000 1.164 389 Y CB -0.420 38.096 38.460 0.093 0.000 0.982 389 Y HN 0.331 nan 8.280 nan 0.000 0.515 390 E N -1.460 118.828 120.200 0.146 0.000 2.153 390 E HA -0.179 4.172 4.350 0.001 0.000 0.194 390 E C 1.842 178.449 176.600 0.011 0.000 0.988 390 E CA 1.561 58.003 56.400 0.070 0.000 0.811 390 E CB -0.167 29.565 29.700 0.053 0.000 0.746 390 E HN 0.242 nan 8.360 nan 0.000 0.466 391 T N -0.798 113.740 114.554 -0.026 0.000 3.040 391 T HA 0.051 4.401 4.350 0.001 0.000 0.250 391 T C 0.075 174.800 174.700 0.040 0.000 1.058 391 T CA -0.049 62.013 62.100 -0.063 0.000 0.988 391 T CB 0.065 68.788 68.868 -0.242 0.000 0.993 391 T HN 0.032 nan 8.240 nan 0.000 0.519 392 K N 1.029 121.443 120.400 0.024 0.000 3.096 392 K HA -0.145 4.176 4.320 0.001 0.000 0.266 392 K C 0.067 176.691 176.600 0.041 0.000 1.043 392 K CA 0.118 56.422 56.287 0.029 0.000 0.758 392 K CB -1.783 30.750 32.500 0.056 0.000 1.260 392 K HN 0.507 nan 8.250 nan 0.000 0.481 393 A N 0.956 123.781 122.820 0.007 0.000 2.445 393 A HA 0.094 4.414 4.320 0.001 0.000 0.242 393 A C 0.996 178.562 177.584 -0.029 0.000 1.075 393 A CA 0.130 52.186 52.037 0.031 0.000 0.777 393 A CB 0.349 19.346 19.000 -0.006 0.000 1.013 393 A HN 0.381 nan 8.150 nan 0.000 0.493 394 K N 0.307 120.703 120.400 -0.006 0.000 2.353 394 K HA 0.394 4.714 4.320 0.001 0.000 0.195 394 K C 0.170 176.716 176.600 -0.090 0.000 1.031 394 K CA 0.865 57.130 56.287 -0.036 0.000 1.079 394 K CB 0.463 32.970 32.500 0.011 0.000 0.857 394 K HN 0.791 nan 8.250 nan 0.000 0.535 395 A N 0.857 123.636 122.820 -0.068 0.000 2.612 395 A HA 0.671 4.991 4.320 0.001 0.000 0.293 395 A C -1.425 176.123 177.584 -0.060 0.000 1.075 395 A CA -0.764 51.222 52.037 -0.084 0.000 0.680 395 A CB 1.323 20.336 19.000 0.021 0.000 1.279 395 A HN -0.001 nan 8.150 nan 0.000 0.411 396 M N 1.134 120.692 119.600 -0.069 0.000 2.535 396 M HA 0.571 5.051 4.480 0.001 0.000 0.314 396 M C -1.316 174.982 176.300 -0.003 0.000 1.153 396 M CA -0.869 54.404 55.300 -0.044 0.000 0.924 396 M CB 2.269 34.826 32.600 -0.073 0.000 1.710 396 M HN 0.409 nan 8.290 nan 0.000 0.451 397 V N 3.062 122.983 119.914 0.011 0.000 2.487 397 V HA 0.557 4.678 4.120 0.001 0.000 0.298 397 V C -0.646 175.463 176.094 0.027 0.000 1.028 397 V CA -0.820 61.498 62.300 0.030 0.000 0.860 397 V CB 1.888 33.740 31.823 0.049 0.000 0.991 397 V HN 0.679 nan 8.190 nan 0.000 0.427 398 V N 3.687 123.615 119.914 0.023 0.000 2.487 398 V HA 0.604 4.725 4.120 0.001 0.000 0.298 398 V C -0.341 175.768 176.094 0.024 0.000 1.028 398 V CA -0.853 61.465 62.300 0.030 0.000 0.860 398 V CB 1.571 33.410 31.823 0.025 0.000 0.991 398 V HN 0.648 nan 8.190 nan 0.000 0.427 399 L N 3.749 124.993 121.223 0.034 0.000 2.361 399 L HA 0.594 4.935 4.340 0.001 0.000 0.278 399 L C 0.476 177.355 176.870 0.014 0.000 1.113 399 L CA 0.505 55.342 54.840 -0.006 0.000 0.849 399 L CB 1.109 43.136 42.059 -0.053 0.000 1.155 399 L HN 0.895 nan 8.230 nan 0.000 0.452 400 S N 2.372 118.080 115.700 0.014 0.000 2.614 400 S HA 0.369 4.839 4.470 0.001 0.000 0.275 400 S C 0.220 174.843 174.600 0.038 0.000 1.161 400 S CA -0.773 57.444 58.200 0.030 0.000 0.969 400 S CB 1.238 64.459 63.200 0.036 0.000 1.059 400 S HN 0.640 nan 8.310 nan 0.000 0.482 401 N N 2.102 120.826 118.700 0.041 0.000 2.368 401 N HA -0.024 4.716 4.740 0.001 0.000 0.178 401 N C 1.710 177.251 175.510 0.053 0.000 1.021 401 N CA 1.616 54.699 53.050 0.055 0.000 0.875 401 N CB -0.379 38.137 38.487 0.048 0.000 1.020 401 N HN 0.791 nan 8.380 nan 0.000 0.433 402 T N -2.622 111.958 114.554 0.044 0.000 3.088 402 T HA 0.250 4.601 4.350 0.001 0.000 0.259 402 T C 1.459 176.181 174.700 0.036 0.000 1.122 402 T CA 0.853 62.976 62.100 0.038 0.000 1.095 402 T CB 0.159 69.049 68.868 0.037 0.000 0.930 402 T HN 0.312 nan 8.240 nan 0.000 0.508 403 G N 1.494 110.317 108.800 0.038 0.000 2.179 403 G HA2 -0.324 3.637 3.960 0.001 0.000 0.260 403 G HA3 -0.324 3.637 3.960 0.001 0.000 0.260 403 G C 0.930 175.853 174.900 0.038 0.000 0.977 403 G CA 0.451 45.572 45.100 0.035 0.000 0.641 403 G HN 0.548 nan 8.290 nan 0.000 0.533 404 R N 0.557 121.082 120.500 0.043 0.000 2.062 404 R HA 0.015 4.355 4.340 0.001 0.000 0.231 404 R C 2.709 179.043 176.300 0.057 0.000 1.136 404 R CA 1.882 58.010 56.100 0.047 0.000 0.948 404 R CB -0.434 29.896 30.300 0.051 0.000 0.845 404 R HN 0.393 nan 8.270 nan 0.000 0.430 405 S N 0.419 116.157 115.700 0.062 0.000 2.400 405 S HA -0.140 4.331 4.470 0.001 0.000 0.232 405 S C 1.853 176.490 174.600 0.060 0.000 1.025 405 S CA 1.192 59.434 58.200 0.069 0.000 0.993 405 S CB -0.071 63.170 63.200 0.067 0.000 0.808 405 S HN 0.510 nan 8.310 nan 0.000 0.478 406 A N 1.815 124.663 122.820 0.047 0.000 1.897 406 A HA 0.001 4.321 4.320 0.001 0.000 0.215 406 A C 2.121 179.729 177.584 0.040 0.000 1.181 406 A CA 0.869 52.929 52.037 0.038 0.000 0.620 406 A CB -0.380 18.637 19.000 0.028 0.000 0.821 406 A HN 0.375 nan 8.150 nan 0.000 0.443 407 R N -1.205 119.318 120.500 0.039 0.000 2.120 407 R HA -0.068 4.272 4.340 0.001 0.000 0.234 407 R C 1.877 178.204 176.300 0.045 0.000 1.123 407 R CA 1.224 57.343 56.100 0.032 0.000 0.975 407 R CB -0.376 29.940 30.300 0.027 0.000 0.866 407 R HN 0.442 nan 8.270 nan 0.000 0.446 408 L N 0.172 121.439 121.223 0.074 0.000 2.240 408 L HA -0.066 4.274 4.340 0.001 0.000 0.211 408 L C 1.895 178.885 176.870 0.200 0.000 1.106 408 L CA 1.234 56.150 54.840 0.127 0.000 0.793 408 L CB 0.146 42.285 42.059 0.133 0.000 0.927 408 L HN -0.105 nan 8.230 nan 0.000 0.446 409 V N -0.646 119.351 119.914 0.138 0.000 2.346 409 V HA -0.128 3.993 4.120 0.001 0.000 0.244 409 V C 2.654 178.822 176.094 0.125 0.000 1.037 409 V CA 1.301 63.685 62.300 0.139 0.000 1.029 409 V CB -1.121 30.739 31.823 0.062 0.000 0.663 409 V HN 0.484 nan 8.190 nan 0.000 0.454 410 A N -0.188 122.668 122.820 0.060 0.000 2.024 410 A HA -0.267 4.053 4.320 0.001 0.000 0.220 410 A C 2.296 179.874 177.584 -0.010 0.000 1.164 410 A CA 2.051 54.099 52.037 0.018 0.000 0.643 410 A CB -0.557 18.444 19.000 0.001 0.000 0.806 410 A HN 0.523 nan 8.150 nan 0.000 0.451 411 K N -1.455 118.939 120.400 -0.010 0.000 2.113 411 K HA -0.191 4.129 4.320 0.001 0.000 0.208 411 K C 0.853 177.308 176.600 -0.243 0.000 1.047 411 K CA 1.773 57.964 56.287 -0.159 0.000 0.928 411 K CB -0.253 32.109 32.500 -0.231 0.000 0.716 411 K HN 0.605 nan 8.250 nan 0.000 0.446 412 Y N 0.605 120.962 120.300 0.094 0.000 2.468 412 Y HA 0.227 4.777 4.550 0.000 0.000 0.268 412 Y C -0.227 175.788 175.900 0.191 0.000 1.177 412 Y CA -0.319 57.919 58.100 0.229 0.000 1.265 412 Y CB 0.558 39.204 38.460 0.310 0.000 1.103 412 Y HN -0.055 nan 8.280 nan 0.000 0.522 413 R N -0.158 120.419 120.500 0.129 0.000 3.146 413 R HA -0.148 4.193 4.340 0.001 0.000 0.250 413 R C -2.999 173.392 176.300 0.152 0.000 0.912 413 R CA 0.182 56.323 56.100 0.069 0.000 0.633 413 R CB -1.990 28.300 30.300 -0.017 0.000 1.180 413 R HN 0.276 nan 8.270 nan 0.000 0.464 414 P HA 0.015 nan 4.420 nan 0.000 0.272 414 P C 0.283 177.529 177.300 -0.089 0.000 1.240 414 P CA -0.194 62.805 63.100 -0.167 0.000 0.791 414 P CB 0.441 31.998 31.700 -0.237 0.000 0.978 415 N N -0.107 118.438 118.700 -0.258 0.000 2.378 415 N HA 0.093 4.833 4.740 0.001 0.000 0.243 415 N C -0.186 175.329 175.510 0.007 0.000 1.137 415 N CA -0.517 52.532 53.050 -0.002 0.000 0.862 415 N CB -1.278 37.263 38.487 0.090 0.000 1.116 415 N HN 0.436 nan 8.380 nan 0.000 0.499 416 C N -3.096 116.135 119.300 -0.115 0.000 3.171 416 C HA 0.760 5.220 4.460 0.001 0.000 0.308 416 C C -2.963 171.659 174.990 -0.612 0.000 1.334 416 C CA -2.092 56.744 59.018 -0.304 0.000 1.473 416 C CB 1.479 29.057 27.740 -0.270 0.000 1.866 416 C HN 0.041 nan 8.230 nan 0.000 0.465 417 P HA 0.347 nan 4.420 nan 0.000 0.266 417 P C -0.817 176.249 177.300 -0.390 0.000 1.195 417 P CA 0.358 62.900 63.100 -0.931 0.000 0.768 417 P CB 0.213 31.152 31.700 -1.268 0.000 0.838 418 I N 2.396 122.838 120.570 -0.213 0.000 2.330 418 I HA 0.181 4.351 4.170 0.001 0.000 0.289 418 I C -0.244 175.866 176.117 -0.011 0.000 1.001 418 I CA -0.835 60.413 61.300 -0.087 0.000 1.193 418 I CB 1.298 39.266 38.000 -0.053 0.000 1.345 418 I HN -0.036 nan 8.210 nan 0.000 0.461 419 V N 6.151 126.086 119.914 0.034 0.000 2.348 419 V HA 0.126 4.247 4.120 0.001 0.000 0.270 419 V C 0.105 176.204 176.094 0.009 0.000 1.037 419 V CA -0.501 61.840 62.300 0.068 0.000 0.872 419 V CB 1.163 33.097 31.823 0.184 0.000 1.002 419 V HN 0.868 nan 8.190 nan 0.000 0.464 420 C N 7.126 126.411 119.300 -0.025 0.000 2.347 420 C HA 0.677 5.138 4.460 0.001 0.000 0.353 420 C C 0.133 175.102 174.990 -0.036 0.000 1.273 420 C CA -0.304 58.703 59.018 -0.018 0.000 1.861 420 C CB 0.160 27.896 27.740 -0.005 0.000 2.420 420 C HN 0.684 nan 8.230 nan 0.000 0.542 421 V N 6.748 126.649 119.914 -0.020 0.000 2.350 421 V HA 0.522 4.642 4.120 0.001 0.000 0.276 421 V C 0.504 176.604 176.094 0.010 0.000 1.028 421 V CA 0.034 62.323 62.300 -0.018 0.000 0.860 421 V CB 1.172 32.964 31.823 -0.052 0.000 0.990 421 V HN 0.988 nan 8.190 nan 0.000 0.453 422 T N 2.167 116.765 114.554 0.074 0.000 2.893 422 T HA 0.417 4.767 4.350 0.001 0.000 0.291 422 T C 0.885 175.719 174.700 0.223 0.000 1.028 422 T CA 0.245 62.418 62.100 0.122 0.000 0.995 422 T CB 1.807 70.746 68.868 0.118 0.000 1.051 422 T HN 0.849 nan 8.240 nan 0.000 0.470 423 T N 1.405 116.086 114.554 0.212 0.000 3.086 423 T HA 0.384 4.734 4.350 0.001 0.000 0.250 423 T C 0.579 175.531 174.700 0.420 0.000 1.074 423 T CA -0.172 62.090 62.100 0.270 0.000 0.988 423 T CB -0.024 68.965 68.868 0.202 0.000 0.988 423 T HN 0.434 nan 8.240 nan 0.000 0.530 424 R N 0.333 121.032 120.500 0.332 0.000 2.439 424 R HA 0.527 4.867 4.340 0.001 0.000 0.310 424 R C 0.166 176.491 176.300 0.041 0.000 0.955 424 R CA -0.780 55.431 56.100 0.185 0.000 0.853 424 R CB 1.370 31.727 30.300 0.095 0.000 1.171 424 R HN -0.057 nan 8.270 nan 0.000 0.449 425 L N 2.579 123.667 121.223 -0.225 0.000 2.201 425 L HA -0.094 4.247 4.340 0.001 0.000 0.212 425 L C 2.106 178.867 176.870 -0.182 0.000 1.105 425 L CA 1.753 56.352 54.840 -0.401 0.000 0.775 425 L CB -0.465 41.222 42.059 -0.620 0.000 0.913 425 L HN 0.698 nan 8.230 nan 0.000 0.440 426 Q N -1.538 118.195 119.800 -0.111 0.000 2.119 426 Q HA -0.170 4.170 4.340 0.001 0.000 0.201 426 Q C 1.837 177.814 176.000 -0.038 0.000 0.972 426 Q CA 1.982 57.743 55.803 -0.070 0.000 0.847 426 Q CB 0.092 28.799 28.738 -0.052 0.000 0.903 426 Q HN 0.435 nan 8.270 nan 0.000 0.433 427 T N -0.144 114.401 114.554 -0.014 0.000 2.746 427 T HA -0.181 4.170 4.350 0.001 0.000 0.267 427 T C 1.921 176.623 174.700 0.005 0.000 1.039 427 T CA 1.220 63.325 62.100 0.009 0.000 1.142 427 T CB -0.549 68.341 68.868 0.037 0.000 0.866 427 T HN 0.423 nan 8.240 nan 0.000 0.444 428 C N 1.469 120.766 119.300 -0.004 0.000 2.385 428 C HA -0.127 4.333 4.460 0.001 0.000 0.275 428 C C 2.906 177.886 174.990 -0.016 0.000 1.207 428 C CA 0.813 59.824 59.018 -0.012 0.000 1.760 428 C CB -1.005 26.713 27.740 -0.037 0.000 2.051 428 C HN 0.555 nan 8.230 nan 0.000 0.467 429 R N -0.008 120.473 120.500 -0.032 0.000 2.073 429 R HA -0.115 4.226 4.340 0.001 0.000 0.229 429 R C 2.301 178.597 176.300 -0.007 0.000 1.120 429 R CA 1.206 57.291 56.100 -0.025 0.000 0.967 429 R CB -0.395 29.878 30.300 -0.046 0.000 0.862 429 R HN 0.677 nan 8.270 nan 0.000 0.436 430 Q N 0.535 120.331 119.800 -0.007 0.000 2.167 430 Q HA -0.044 4.296 4.340 0.001 0.000 0.202 430 Q C 2.021 178.034 176.000 0.023 0.000 0.970 430 Q CA 0.874 56.682 55.803 0.008 0.000 0.855 430 Q CB 0.049 28.790 28.738 0.005 0.000 0.911 430 Q HN 0.338 nan 8.270 nan 0.000 0.438 431 L N 0.887 122.121 121.223 0.019 0.000 2.465 431 L HA -0.113 4.227 4.340 0.001 0.000 0.224 431 L C 1.264 178.152 176.870 0.031 0.000 1.145 431 L CA 0.114 54.969 54.840 0.024 0.000 0.834 431 L CB -0.221 41.849 42.059 0.019 0.000 0.944 431 L HN 0.209 nan 8.230 nan 0.000 0.451 432 N N 0.714 119.434 118.700 0.033 0.000 2.519 432 N HA -0.133 4.608 4.740 0.001 0.000 0.186 432 N C 1.522 177.066 175.510 0.057 0.000 1.062 432 N CA 1.021 54.097 53.050 0.044 0.000 0.910 432 N CB -0.133 38.378 38.487 0.040 0.000 0.958 432 N HN 0.564 nan 8.380 nan 0.000 0.445 433 I N -3.871 116.735 120.570 0.061 0.000 3.928 433 I HA 0.226 4.397 4.170 0.001 0.000 0.335 433 I C -0.316 175.825 176.117 0.041 0.000 1.325 433 I CA -0.026 61.314 61.300 0.067 0.000 1.107 433 I CB 0.091 38.152 38.000 0.102 0.000 1.014 433 I HN -0.292 nan 8.210 nan 0.000 0.400 434 T N 3.155 117.729 114.554 0.034 0.000 2.767 434 T HA 0.158 4.509 4.350 0.001 0.000 0.284 434 T C -0.109 174.603 174.700 0.021 0.000 0.973 434 T CA -0.293 61.820 62.100 0.021 0.000 0.996 434 T CB 1.226 70.105 68.868 0.019 0.000 0.927 434 T HN 0.285 nan 8.240 nan 0.000 0.456 435 Q N 2.247 122.051 119.800 0.007 0.000 2.315 435 Q HA 0.134 4.474 4.340 0.001 0.000 0.289 435 Q C 1.044 177.058 176.000 0.023 0.000 1.044 435 Q CA 1.211 57.019 55.803 0.009 0.000 0.920 435 Q CB 0.172 28.895 28.738 -0.026 0.000 1.214 435 Q HN 1.087 nan 8.270 nan 0.000 0.392 436 G N 2.707 111.544 108.800 0.062 0.000 2.168 436 G HA2 -0.222 3.739 3.960 0.001 0.000 0.257 436 G HA3 -0.222 3.739 3.960 0.001 0.000 0.257 436 G C -0.291 174.626 174.900 0.029 0.000 0.997 436 G CA 0.305 45.456 45.100 0.085 0.000 0.708 436 G HN 0.578 nan 8.290 nan 0.000 0.520 437 V N -0.192 119.745 119.914 0.039 0.000 2.495 437 V HA 0.635 4.756 4.120 0.001 0.000 0.298 437 V C 0.026 176.151 176.094 0.053 0.000 1.031 437 V CA -0.787 61.529 62.300 0.027 0.000 0.871 437 V CB 1.941 33.775 31.823 0.019 0.000 0.988 437 V HN 0.353 nan 8.190 nan 0.000 0.432 438 E N 1.905 122.140 120.200 0.059 0.000 2.210 438 E HA 0.565 4.916 4.350 0.001 0.000 0.266 438 E C -1.055 175.493 176.600 -0.087 0.000 0.883 438 E CA -0.444 55.993 56.400 0.061 0.000 0.761 438 E CB 2.093 31.947 29.700 0.256 0.000 1.156 438 E HN 0.657 nan 8.360 nan 0.000 0.412 439 S N 1.595 117.220 115.700 -0.125 0.000 2.462 439 S HA 0.379 4.849 4.470 0.001 0.000 0.294 439 S C -0.439 174.002 174.600 -0.265 0.000 1.144 439 S CA -0.732 57.382 58.200 -0.144 0.000 1.088 439 S CB 1.284 64.458 63.200 -0.043 0.000 1.009 439 S HN 0.220 nan 8.310 nan 0.000 0.484 440 V N 4.314 124.080 119.914 -0.246 0.000 2.370 440 V HA 0.374 4.494 4.120 0.001 0.000 0.283 440 V C -0.525 175.600 176.094 0.051 0.000 1.023 440 V CA -0.757 61.425 62.300 -0.196 0.000 0.857 440 V CB 0.878 32.556 31.823 -0.241 0.000 0.985 440 V HN 0.825 nan 8.190 nan 0.000 0.443 441 F N 6.434 126.355 119.950 -0.048 0.000 2.445 441 F HA 0.474 5.001 4.527 0.001 0.000 0.359 441 F C -0.571 175.270 175.800 0.068 0.000 1.101 441 F CA -1.358 56.648 58.000 0.010 0.000 1.177 441 F CB 0.574 39.565 39.000 -0.015 0.000 1.110 441 F HN 0.431 nan 8.300 nan 0.000 0.522 442 F N 6.767 126.380 119.950 -0.562 0.000 2.332 442 F HA 0.258 4.785 4.527 0.001 0.000 0.368 442 F C -0.205 175.014 175.800 -0.968 0.000 1.110 442 F CA -0.848 56.789 58.000 -0.605 0.000 1.087 442 F CB 0.173 39.013 39.000 -0.266 0.000 1.235 442 F HN 0.401 nan 8.300 nan 0.000 0.470 443 D N 5.002 124.552 120.400 -1.417 0.000 2.344 443 D HA 0.220 4.861 4.640 0.001 0.000 0.253 443 D C 0.817 176.757 176.300 -0.599 0.000 1.255 443 D CA 0.306 53.711 54.000 -0.992 0.000 0.894 443 D CB 1.476 41.902 40.800 -0.622 0.000 1.067 443 D HN 0.668 nan 8.370 nan 0.000 0.492 444 A N 3.871 126.552 122.820 -0.231 0.000 2.119 444 A HA -0.085 4.235 4.320 0.001 0.000 0.216 444 A C 1.660 179.143 177.584 -0.169 0.000 1.152 444 A CA 0.593 52.585 52.037 -0.076 0.000 0.708 444 A CB 0.080 19.170 19.000 0.149 0.000 0.805 444 A HN 0.457 nan 8.150 nan 0.000 0.460 445 D N 0.570 120.896 120.400 -0.123 0.000 2.117 445 D HA -0.136 4.505 4.640 0.001 0.000 0.198 445 D C 1.974 178.186 176.300 -0.148 0.000 0.982 445 D CA 1.794 55.729 54.000 -0.109 0.000 0.828 445 D CB -0.156 40.625 40.800 -0.032 0.000 0.967 445 D HN 0.792 nan 8.370 nan 0.000 0.464 446 K N -0.117 120.174 120.400 -0.183 0.000 2.379 446 K HA 0.152 4.473 4.320 0.001 0.000 0.194 446 K C 1.466 177.922 176.600 -0.240 0.000 1.031 446 K CA 0.387 56.562 56.287 -0.186 0.000 1.037 446 K CB 0.275 32.674 32.500 -0.168 0.000 0.824 446 K HN 0.108 nan 8.250 nan 0.000 0.516 447 L N 0.448 121.479 121.223 -0.320 0.000 2.817 447 L HA 0.353 4.693 4.340 0.001 0.000 0.248 447 L C 0.421 177.181 176.870 -0.183 0.000 1.133 447 L CA -0.021 54.614 54.840 -0.342 0.000 0.935 447 L CB 0.938 42.578 42.059 -0.698 0.000 1.266 447 L HN 0.463 nan 8.230 nan 0.000 0.535 448 G N -0.337 108.357 108.800 -0.177 0.000 2.707 448 G HA2 -0.216 3.745 3.960 0.001 0.000 0.686 448 G HA3 -0.216 3.745 3.960 0.001 0.000 0.686 448 G C -0.034 174.837 174.900 -0.048 0.000 1.315 448 G CA -0.487 44.517 45.100 -0.160 0.000 0.832 448 G HN 0.157 nan 8.290 nan 0.000 0.573 449 H N 0.450 119.569 119.070 0.082 0.000 2.547 449 H HA 0.061 4.617 4.556 0.001 0.000 0.272 449 H C 1.542 176.898 175.328 0.046 0.000 0.989 449 H CA 1.383 57.474 56.048 0.071 0.000 1.214 449 H CB 0.093 29.873 29.762 0.030 0.000 1.389 449 H HN 0.828 nan 8.280 nan 0.000 0.577 450 D N 1.098 121.594 120.400 0.161 0.000 2.737 450 D HA -0.166 4.475 4.640 0.001 0.000 0.238 450 D C 0.756 177.029 176.300 -0.045 0.000 1.157 450 D CA 0.472 54.516 54.000 0.073 0.000 0.694 450 D CB -0.915 39.850 40.800 -0.059 0.000 1.021 450 D HN 0.356 nan 8.370 nan 0.000 0.420 451 E N -0.496 119.694 120.200 -0.017 0.000 2.265 451 E HA 0.005 4.356 4.350 0.001 0.000 0.196 451 E C 2.225 178.700 176.600 -0.208 0.000 0.996 451 E CA 1.278 57.626 56.400 -0.086 0.000 0.832 451 E CB -0.094 29.583 29.700 -0.038 0.000 0.756 451 E HN 0.562 nan 8.360 nan 0.000 0.491 452 G N -0.253 108.416 108.800 -0.219 0.000 2.985 452 G HA2 -0.124 3.837 3.960 0.001 0.000 0.209 452 G HA3 -0.124 3.837 3.960 0.001 0.000 0.209 452 G C 0.345 175.016 174.900 -0.382 0.000 1.165 452 G CA 0.150 45.039 45.100 -0.350 0.000 0.776 452 G HN 0.019 nan 8.290 nan 0.000 0.541 453 K N -0.519 119.656 120.400 -0.375 0.000 3.596 453 K HA -0.260 4.060 4.320 0.001 0.000 0.295 453 K C 1.366 177.707 176.600 -0.432 0.000 1.230 453 K CA 1.835 57.828 56.287 -0.491 0.000 1.029 453 K CB -1.377 30.617 32.500 -0.843 0.000 1.303 453 K HN 0.549 nan 8.250 nan 0.000 0.442 454 E N 0.735 120.702 120.200 -0.388 0.000 2.085 454 E HA -0.151 4.199 4.350 0.001 0.000 0.194 454 E C 1.830 178.233 176.600 -0.329 0.000 0.994 454 E CA 1.948 58.132 56.400 -0.360 0.000 0.801 454 E CB -0.460 28.990 29.700 -0.416 0.000 0.743 454 E HN 0.732 nan 8.360 nan 0.000 0.453 455 H N -0.154 118.817 119.070 -0.164 0.000 2.428 455 H HA 0.171 4.728 4.556 0.001 0.000 0.296 455 H C 1.956 177.152 175.328 -0.220 0.000 1.062 455 H CA 0.983 56.971 56.048 -0.099 0.000 1.350 455 H CB 0.136 29.926 29.762 0.046 0.000 1.403 455 H HN -0.022 nan 8.280 nan 0.000 0.533 456 R N 0.095 120.335 120.500 -0.434 0.000 2.073 456 R HA -0.054 4.286 4.340 0.001 0.000 0.229 456 R C 2.221 178.396 176.300 -0.208 0.000 1.120 456 R CA 0.922 56.709 56.100 -0.522 0.000 0.967 456 R CB -0.157 29.724 30.300 -0.698 0.000 0.862 456 R HN 0.121 nan 8.270 nan 0.000 0.436 457 V N 1.286 121.089 119.914 -0.184 0.000 2.287 457 V HA -0.289 3.832 4.120 0.001 0.000 0.248 457 V C 2.474 178.559 176.094 -0.015 0.000 1.053 457 V CA 2.071 64.330 62.300 -0.070 0.000 1.027 457 V CB -0.780 31.013 31.823 -0.049 0.000 0.646 457 V HN 0.419 nan 8.190 nan 0.000 0.447 458 A N 0.008 122.818 122.820 -0.017 0.000 1.892 458 A HA -0.241 4.079 4.320 0.001 0.000 0.218 458 A C 2.435 180.062 177.584 0.071 0.000 1.188 458 A CA 2.578 54.635 52.037 0.034 0.000 0.631 458 A CB -0.927 18.106 19.000 0.055 0.000 0.822 458 A HN 0.624 nan 8.150 nan 0.000 0.447 459 A N -0.717 122.155 122.820 0.086 0.000 1.877 459 A HA 0.112 4.433 4.320 0.001 0.000 0.216 459 A C 2.456 180.115 177.584 0.124 0.000 1.186 459 A CA 2.033 54.146 52.037 0.127 0.000 0.620 459 A CB -1.435 17.680 19.000 0.192 0.000 0.822 459 A HN 0.800 nan 8.150 nan 0.000 0.443 460 G N -0.696 108.155 108.800 0.085 0.000 2.418 460 G HA2 -0.088 3.872 3.960 0.001 0.000 0.217 460 G HA3 -0.088 3.872 3.960 0.001 0.000 0.217 460 G C 1.481 176.478 174.900 0.162 0.000 1.158 460 G CA 1.258 46.425 45.100 0.112 0.000 0.771 460 G HN 0.334 nan 8.290 nan 0.000 0.545 461 V N 0.702 120.682 119.914 0.109 0.000 2.427 461 V HA -0.103 4.018 4.120 0.001 0.000 0.248 461 V C 2.643 178.793 176.094 0.093 0.000 1.051 461 V CA 2.071 64.428 62.300 0.095 0.000 1.048 461 V CB -0.186 31.674 31.823 0.061 0.000 0.666 461 V HN 0.401 nan 8.190 nan 0.000 0.456 462 E N 0.451 120.710 120.200 0.099 0.000 2.077 462 E HA -0.247 4.103 4.350 0.001 0.000 0.193 462 E C 1.900 178.555 176.600 0.092 0.000 0.989 462 E CA 1.560 58.008 56.400 0.081 0.000 0.800 462 E CB -0.513 29.238 29.700 0.085 0.000 0.746 462 E HN 0.535 nan 8.360 nan 0.000 0.452 463 F N 0.519 120.472 119.950 0.006 0.000 2.134 463 F HA -0.112 4.415 4.527 0.001 0.000 0.299 463 F C 2.043 177.808 175.800 -0.058 0.000 1.097 463 F CA 1.769 59.762 58.000 -0.011 0.000 1.264 463 F CB -0.626 38.389 39.000 0.025 0.000 1.001 463 F HN 0.107 nan 8.300 nan 0.000 0.479 464 A N 0.606 123.454 122.820 0.047 0.000 1.902 464 A HA -0.175 4.145 4.320 0.001 0.000 0.217 464 A C 2.293 179.759 177.584 -0.197 0.000 1.181 464 A CA 1.630 53.649 52.037 -0.029 0.000 0.623 464 A CB -0.626 18.484 19.000 0.184 0.000 0.818 464 A HN 0.351 nan 8.150 nan 0.000 0.443 465 K N 0.353 120.690 120.400 -0.105 0.000 2.097 465 K HA -0.134 4.186 4.320 0.001 0.000 0.206 465 K C 2.416 178.902 176.600 -0.189 0.000 1.049 465 K CA 1.657 57.878 56.287 -0.110 0.000 0.933 465 K CB -0.413 32.057 32.500 -0.050 0.000 0.717 465 K HN 0.669 nan 8.250 nan 0.000 0.442 466 S N 0.743 116.296 115.700 -0.244 0.000 2.428 466 S HA -0.018 4.453 4.470 0.001 0.000 0.230 466 S C 1.703 176.057 174.600 -0.411 0.000 1.014 466 S CA 0.715 58.754 58.200 -0.268 0.000 0.957 466 S CB 0.112 63.185 63.200 -0.211 0.000 0.784 466 S HN 0.035 nan 8.310 nan 0.000 0.499 467 K N 0.819 120.807 120.400 -0.686 0.000 2.426 467 K HA 0.237 4.558 4.320 0.001 0.000 0.193 467 K C 1.408 177.583 176.600 -0.708 0.000 1.028 467 K CA 0.641 56.401 56.287 -0.878 0.000 1.047 467 K CB -0.394 31.170 32.500 -1.560 0.000 0.821 467 K HN 0.641 nan 8.250 nan 0.000 0.513 468 G N 1.010 109.538 108.800 -0.453 0.000 2.143 468 G HA2 -0.293 3.667 3.960 0.001 0.000 0.249 468 G HA3 -0.293 3.667 3.960 0.001 0.000 0.249 468 G C 0.592 175.462 174.900 -0.051 0.000 0.981 468 G CA 0.355 45.334 45.100 -0.202 0.000 0.665 468 G HN 0.208 nan 8.290 nan 0.000 0.528 469 Y N -0.142 120.114 120.300 -0.074 0.000 2.263 469 Y HA 0.300 4.850 4.550 0.001 0.000 0.292 469 Y C 1.870 177.745 175.900 -0.041 0.000 1.130 469 Y CA 0.677 58.743 58.100 -0.056 0.000 1.179 469 Y CB -0.473 37.937 38.460 -0.083 0.000 0.998 469 Y HN 0.749 nan 8.280 nan 0.000 0.532 470 V N -1.420 118.555 119.914 0.103 0.000 2.876 470 V HA 0.747 4.867 4.120 0.001 0.000 0.312 470 V C -1.121 174.976 176.094 0.006 0.000 1.085 470 V CA -1.252 61.077 62.300 0.047 0.000 0.945 470 V CB 2.098 33.949 31.823 0.047 0.000 1.017 470 V HN 0.027 nan 8.190 nan 0.000 0.428 471 Q N 0.542 120.337 119.800 -0.008 0.000 2.458 471 Q HA 0.616 4.956 4.340 0.001 0.000 0.282 471 Q C -0.370 175.610 176.000 -0.033 0.000 1.106 471 Q CA -0.778 55.012 55.803 -0.021 0.000 0.814 471 Q CB 1.485 30.209 28.738 -0.022 0.000 1.425 471 Q HN 0.827 nan 8.270 nan 0.000 0.437 472 T N 1.321 115.855 114.554 -0.033 0.000 2.819 472 T HA 0.253 4.604 4.350 0.001 0.000 0.282 472 T C 1.144 175.805 174.700 -0.065 0.000 1.013 472 T CA 1.405 63.480 62.100 -0.042 0.000 1.159 472 T CB -0.278 68.571 68.868 -0.032 0.000 1.007 472 T HN 0.942 nan 8.240 nan 0.000 0.514 473 G N 3.234 111.976 108.800 -0.096 0.000 2.259 473 G HA2 -0.184 3.776 3.960 0.001 0.000 0.217 473 G HA3 -0.184 3.776 3.960 0.001 0.000 0.217 473 G C -0.095 174.654 174.900 -0.251 0.000 1.001 473 G CA -0.278 44.730 45.100 -0.152 0.000 0.627 473 G HN 0.682 nan 8.290 nan 0.000 0.501 474 D N 0.152 120.443 120.400 -0.181 0.000 2.344 474 D HA 0.490 5.131 4.640 0.001 0.000 0.244 474 D C -0.015 176.158 176.300 -0.211 0.000 1.134 474 D CA 0.197 54.084 54.000 -0.188 0.000 0.930 474 D CB 0.531 41.294 40.800 -0.061 0.000 1.175 474 D HN 0.173 nan 8.370 nan 0.000 0.437 475 Y N -0.197 120.098 120.300 -0.008 0.000 2.320 475 Y HA 0.299 4.849 4.550 0.000 0.000 0.324 475 Y C 0.413 176.302 175.900 -0.018 0.000 1.190 475 Y CA -0.777 57.315 58.100 -0.014 0.000 1.215 475 Y CB 1.351 39.800 38.460 -0.020 0.000 1.221 475 Y HN 0.216 nan 8.280 nan 0.000 0.486 476 C N 3.441 122.843 119.300 0.170 0.000 2.397 476 C HA 0.708 5.168 4.460 0.001 0.000 0.325 476 C C -0.918 174.098 174.990 0.043 0.000 1.201 476 C CA -0.741 58.324 59.018 0.078 0.000 1.377 476 C CB -0.431 27.346 27.740 0.063 0.000 2.038 476 C HN 0.613 nan 8.230 nan 0.000 0.457 477 V N 6.909 126.822 119.914 -0.000 0.000 2.432 477 V HA 0.419 4.539 4.120 0.001 0.000 0.271 477 V C 0.067 176.144 176.094 -0.029 0.000 1.046 477 V CA -0.057 62.223 62.300 -0.034 0.000 0.945 477 V CB 1.285 33.067 31.823 -0.068 0.000 0.992 477 V HN 0.692 nan 8.190 nan 0.000 0.471 478 V N 7.084 126.975 119.914 -0.038 0.000 2.444 478 V HA 0.529 4.650 4.120 0.001 0.000 0.294 478 V C -0.259 175.771 176.094 -0.106 0.000 1.022 478 V CA -0.399 61.883 62.300 -0.030 0.000 0.850 478 V CB 1.812 33.640 31.823 0.008 0.000 0.992 478 V HN 0.680 nan 8.190 nan 0.000 0.426 479 I N 6.088 126.616 120.570 -0.071 0.000 2.406 479 I HA 0.760 4.930 4.170 0.001 0.000 0.290 479 I C -0.199 175.888 176.117 -0.050 0.000 0.999 479 I CA -0.188 61.045 61.300 -0.112 0.000 1.124 479 I CB 1.610 39.586 38.000 -0.040 0.000 1.289 479 I HN 1.036 nan 8.210 nan 0.000 0.441 480 H N 3.921 122.962 119.070 -0.049 0.000 2.848 480 H HA 0.760 5.316 4.556 0.001 0.000 0.264 480 H C -1.320 173.952 175.328 -0.092 0.000 1.474 480 H CA -0.954 55.052 56.048 -0.069 0.000 1.149 480 H CB 0.412 30.122 29.762 -0.086 0.000 1.843 480 H HN 0.547 nan 8.280 nan 0.000 0.583 481 A N 0.352 123.257 122.820 0.141 0.000 2.264 481 A HA 0.504 4.824 4.320 0.001 0.000 0.304 481 A C -0.227 177.408 177.584 0.085 0.000 1.100 481 A CA 0.012 52.044 52.037 -0.008 0.000 0.839 481 A CB -0.062 18.868 19.000 -0.116 0.000 1.121 481 A HN 0.828 nan 8.150 nan 0.000 0.496 482 D N -0.697 119.704 120.400 0.003 0.000 2.356 482 D HA 0.018 4.658 4.640 0.001 0.000 0.258 482 D C 0.919 177.257 176.300 0.064 0.000 1.279 482 D CA 0.206 54.249 54.000 0.072 0.000 1.016 482 D CB -0.126 40.706 40.800 0.053 0.000 1.107 482 D HN 0.563 nan 8.370 nan 0.000 0.544 483 H N -1.371 117.689 119.070 -0.017 0.000 2.423 483 H HA -0.066 4.490 4.556 0.001 0.000 0.297 483 H C 1.679 176.988 175.328 -0.031 0.000 1.075 483 H CA 1.119 57.153 56.048 -0.024 0.000 1.342 483 H CB 0.417 30.168 29.762 -0.019 0.000 1.395 483 H HN 0.404 nan 8.280 nan 0.000 0.530 484 K N 1.082 121.529 120.400 0.079 0.000 2.141 484 K HA 0.032 4.352 4.320 0.001 0.000 0.202 484 K C 0.547 177.136 176.600 -0.018 0.000 1.045 484 K CA 0.173 56.476 56.287 0.027 0.000 0.971 484 K CB 0.343 32.858 32.500 0.024 0.000 0.795 484 K HN -0.096 nan 8.250 nan 0.000 0.459 485 V N 3.931 123.810 119.914 -0.059 0.000 2.585 485 V HA 0.028 4.148 4.120 0.001 0.000 0.296 485 V C -0.068 175.941 176.094 -0.143 0.000 1.035 485 V CA 0.273 62.495 62.300 -0.130 0.000 1.084 485 V CB 0.975 32.633 31.823 -0.274 0.000 0.953 485 V HN 0.207 nan 8.190 nan 0.000 0.483 486 K N 3.164 123.510 120.400 -0.090 0.000 2.324 486 K HA 0.679 4.999 4.320 0.001 0.000 0.253 486 K C 0.773 177.387 176.600 0.022 0.000 0.932 486 K CA 0.048 56.306 56.287 -0.047 0.000 0.799 486 K CB 1.723 34.214 32.500 -0.016 0.000 1.154 486 K HN 0.868 nan 8.250 nan 0.000 0.425 487 G N 1.610 110.435 108.800 0.042 0.000 2.278 487 G HA2 -0.241 3.720 3.960 0.001 0.000 0.210 487 G HA3 -0.241 3.720 3.960 0.001 0.000 0.210 487 G C -0.412 174.638 174.900 0.250 0.000 1.000 487 G CA 0.435 45.624 45.100 0.147 0.000 0.635 487 G HN 0.649 nan 8.290 nan 0.000 0.495 488 Y N -2.000 118.309 120.300 0.014 0.000 2.705 488 Y HA 0.791 5.341 4.550 0.001 0.000 0.332 488 Y C -0.226 175.687 175.900 0.021 0.000 1.221 488 Y CA -1.204 56.907 58.100 0.018 0.000 1.059 488 Y CB 0.769 39.240 38.460 0.018 0.000 1.298 488 Y HN 0.933 nan 8.280 nan 0.000 0.459 489 A N 1.349 124.195 122.820 0.043 0.000 2.276 489 A HA 0.383 4.704 4.320 0.001 0.000 0.300 489 A C -0.191 177.367 177.584 -0.044 0.000 1.235 489 A CA -0.250 51.756 52.037 -0.051 0.000 0.867 489 A CB -0.621 18.393 19.000 0.023 0.000 1.137 489 A HN 0.957 nan 8.150 nan 0.000 0.527 490 N N 1.380 119.973 118.700 -0.179 0.000 2.200 490 N HA 0.130 4.871 4.740 0.001 0.000 0.224 490 N C -0.085 175.391 175.510 -0.058 0.000 1.179 490 N CA -0.264 52.740 53.050 -0.077 0.000 0.877 490 N CB 0.416 38.798 38.487 -0.175 0.000 1.072 490 N HN 0.661 nan 8.380 nan 0.000 0.519 491 Q N 1.246 120.988 119.800 -0.098 0.000 2.289 491 Q HA 0.257 4.598 4.340 0.001 0.000 0.270 491 Q C -1.526 174.368 176.000 -0.177 0.000 1.038 491 Q CA -0.739 54.987 55.803 -0.127 0.000 0.812 491 Q CB 1.924 30.573 28.738 -0.148 0.000 1.300 491 Q HN 0.287 nan 8.270 nan 0.000 0.427 492 T N 1.239 115.711 114.554 -0.136 0.000 2.885 492 T HA 0.814 5.165 4.350 0.001 0.000 0.285 492 T C -0.617 174.003 174.700 -0.132 0.000 1.019 492 T CA -0.863 61.153 62.100 -0.140 0.000 1.010 492 T CB 1.324 70.137 68.868 -0.092 0.000 1.022 492 T HN 0.748 nan 8.240 nan 0.000 0.466 493 R N 2.022 122.443 120.500 -0.132 0.000 2.725 493 R HA 0.666 5.007 4.340 0.001 0.000 0.277 493 R C -1.327 174.935 176.300 -0.062 0.000 0.987 493 R CA -1.100 54.947 56.100 -0.087 0.000 0.901 493 R CB 1.482 31.737 30.300 -0.075 0.000 1.207 493 R HN 0.631 nan 8.270 nan 0.000 0.463 494 I N 3.679 124.218 120.570 -0.052 0.000 2.330 494 I HA 0.292 4.463 4.170 0.001 0.000 0.289 494 I C -0.479 175.657 176.117 0.031 0.000 1.001 494 I CA -1.030 60.245 61.300 -0.041 0.000 1.193 494 I CB 1.323 39.239 38.000 -0.140 0.000 1.345 494 I HN 0.488 nan 8.210 nan 0.000 0.461 495 L N 4.903 126.177 121.223 0.084 0.000 2.341 495 L HA 0.704 5.044 4.340 0.001 0.000 0.267 495 L C -0.893 176.074 176.870 0.162 0.000 1.009 495 L CA -0.969 53.937 54.840 0.110 0.000 0.819 495 L CB 1.242 43.338 42.059 0.062 0.000 1.323 495 L HN 0.314 nan 8.230 nan 0.000 0.425 496 L N 3.247 124.542 121.223 0.120 0.000 2.261 496 L HA 0.498 4.838 4.340 0.001 0.000 0.289 496 L C 0.108 176.983 176.870 0.008 0.000 1.059 496 L CA -0.151 54.714 54.840 0.042 0.000 0.816 496 L CB 1.155 43.226 42.059 0.019 0.000 1.191 496 L HN 0.648 nan 8.230 nan 0.000 0.431 497 V N 2.210 122.117 119.914 -0.011 0.000 2.811 497 V HA 0.472 4.593 4.120 0.001 0.000 0.302 497 V C 0.174 176.258 176.094 -0.016 0.000 1.063 497 V CA -0.406 61.892 62.300 -0.004 0.000 1.088 497 V CB 0.798 32.621 31.823 0.001 0.000 0.982 497 V HN 0.852 nan 8.190 nan 0.000 0.485 498 E N 0.000 120.197 120.200 -0.005 0.000 2.725 498 E HA 0.000 4.350 4.350 0.001 0.000 0.291 498 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 498 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440